gausssum-help — The place to ask for help

Re: [Gausssum-help] GaussSum Mac OS X

[Noel O'B. <bao...@gm...>]

It should work fine, but I don't have a Mac to check this. I
understand that you can install Anaconda to help with scientific
Python packages on MacOSX. Maybe there's someone else on this list
(??) who has a Mac and can help.

Otherwise, post the error message and I'll see if I can help talk you
through it.

- Noel

On 20 April 2015 at 10:40, DOGNON Jean-Pierre <jea...@ce...> wrote:
> Hi,
>
> Is they're a way to run GaussSum under Mac OS X? (I tried from the Linux
> package but without success).
>
> Thank you very much,
>
> Best regards,
>
> Jean-Pierre Dognon
>
> --
> Jean-Pierre Dognon
> Laboratoire de Chimie Moléculaire et de Catalyse pour l’Energie
> DSM/IRAMIS/NIMBE
> UMR 3685 CEA/CNRS NIMBE,
> CEA Saclay, Bat.125
> 91191 Gif-sur-Yvette Cedex, France
> Tel: +33 1 69 08 37 14    Fax:  +33 1 69 08 66 40    Email:
> jea...@ce...
>
> ------------------------------------------------------------------------------
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[Gausssum-help] GaussSum Mac OS X

[DOGNON Jean-P. <jea...@ce...>]

Hi,

Is they're a way to run GaussSum under Mac OS X? (I tried from the Linux package but without success).

Thank you very much,

Best regards,

Jean-Pierre Dognon

--
Jean-Pierre Dognon
Laboratoire de Chimie Moléculaire et de Catalyse pour l’Energie
DSM/IRAMIS/NIMBE
UMR 3685 CEA/CNRS NIMBE,
CEA Saclay, Bat.125
91191 Gif-sur-Yvette Cedex, France
Tel: +33 1 69 08 37 14    Fax:  +33 1 69 08 66 40    Email: jea...@ce...

[Gausssum-help] I need your help

[<osc...@tu...>]

Dear friends GaussSum

I ask you, why can not open some of the log file extension, which have been generated with Gaussian 09. The purpose is to show the absorption spectra of organic compounds.

Interestingly, all files can be viewed with GaussView, but not everyone can be displayed with 2.x or 3.x GaussSum

So you can test, I attached the test files


Oscar Neira

Re: [Gausssum-help] problem with GaussSum

[Noel O'B. <bao...@gm...>]

Try installing the following package from Microsoft first:

http://www.microsoft.com/en-gb/download/details.aspx?id=5555

- Noel

On 13 March 2015 at 14:31, Alex Zlatkov <ale...@ya...> wrote:
> Dear Sirs,
> with the following I would like to send the following enquiry:
> My opperational system is Windows ver. 7. I have installed the program
> GaussSum, but after the installation the following error message appeared,
> when starting the GaussSum program:
>
> "The program can'`t start because MSCCR100dll is missing from your computer.
> Try reinstalling the program to fix this problem'"
>
> I have tryied, but resinstaling does not fix the probem.
>
> Please give me some more information on how to solve this problem.
>
> Thanking you in advance
>
> Best regards
>
> Alexander Zlatkov, PhD, MScPharm
> Professor
> Vice Dean of Science and Research
> Faculty of Pharmacy
> Medical University of Sofia
> 2 Dunav st., 1000 Sofia, Bulgaria
> tel./fax: +359 2 9236570
> fax: +359 2 9879874

[Gausssum-help] problem with GaussSum

[Alex Z. <ale...@ya...>]

Dear Sirs,with the following I would like to send the following enquiry:My opperational system is Windows ver. 7. I have installed the program GaussSum, but after the installation the following error message appeared, when starting the GaussSum program:
"The program can'`t start because MSCCR100dll is missing from your computer. Try reinstalling the program to fix this problem'"
I have tryied, but resinstaling does not fix the probem. 
Please give me some more information on how to solve this problem.
Thanking you in advance
Best regards Alexander Zlatkov, PhD, MScPharm
Professor
Vice Dean of Science and Research
Faculty of Pharmacy
Medical University of Sofia
2 Dunav st., 1000 Sofia, Bulgaria
tel./fax: +359 2 9236570
fax: +359 2 9879874

Re: [Gausssum-help] No output for PDOS, only DOS

[Noel O'B. <bao...@gm...>]

Wrong IOPs. See docs at http://gausssum.sourceforge.net/DocBook/ch06s02.html.

- Noel

On 10 March 2015 at 08:47, Samy OuldChikh <sam...@ka...> wrote:
> Dear,
>
> I'm trying to plot a PDOS to highlight the contribution of specific orbitals, namely (4s-5s, 4p, 3d) from a Gaussian calculation. A file groups.txt was prepared to calculate this PDOS with Gaussum:
>
> "orbitals
> 4P
> 11-13
> S
> 10, 14
> 3D
> 18-22
> Rest
> 1-9,15-17, 23-186"
>
>
> The calculation seems to run without any errors :
>
> "Starting to analyse the molecular orbitals Using old output folder Reading Groups.txt There are 4 groups The number of atoms is 35 NBasis is 186 NBsUse is 186 Number of evalues found: 186 Number of orbital symmetries found: 186 Writing orbital data to orbital_data.txt
>
> Convoluting the DOS spectrum
> Writing DOS spectrum to DOS_spectrum.txt Plotting the total DOS Finished"
>
> But looking at the plot and the different output files I cannot find the decomposition according to the specified orbitals of groups.txt Only total DOS is calculated.
>
> Does anyone have an idea what's is going wrong ?
> I suspect maybe something in input file of Gaussian (although I used iop(9/33=1,9/36=-1)  POP=FULL)
>
> Input : #p sp gfinput iop(9/33=1,9/36=-1) m06/gen symm=Loose pop=FULL SCF=DSymm
>
>
> Many Thanks
>
>
> Best Regards,
> Samy Ould-Chikh
>
> KAUST Catalysis Center
> Bldg.3,Level 4, #4231
> 4700 King Abdullah University of Science & Technology Thuwal 23955-6900 Kingdom of Saudi Arabia
>
> Tel: +966 12 8084486
> E-mail: sam...@ka...
> Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx
>
>
>
>
>
>
>
>
>
>
>
> ________________________________
>
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[Gausssum-help] No output for PDOS, only DOS

[Samy O. <sam...@ka...>]

Dear,

I'm trying to plot a PDOS to highlight the contribution of specific orbitals, namely (4s-5s, 4p, 3d) from a Gaussian calculation. A file groups.txt was prepared to calculate this PDOS with Gaussum:

"orbitals
4P
11-13
S
10, 14
3D
18-22
Rest
1-9,15-17, 23-186"


The calculation seems to run without any errors :

"Starting to analyse the molecular orbitals Using old output folder Reading Groups.txt There are 4 groups The number of atoms is 35 NBasis is 186 NBsUse is 186 Number of evalues found: 186 Number of orbital symmetries found: 186 Writing orbital data to orbital_data.txt

Convoluting the DOS spectrum
Writing DOS spectrum to DOS_spectrum.txt Plotting the total DOS Finished"

But looking at the plot and the different output files I cannot find the decomposition according to the specified orbitals of groups.txt Only total DOS is calculated.

Does anyone have an idea what's is going wrong ?
I suspect maybe something in input file of Gaussian (although I used iop(9/33=1,9/36=-1)  POP=FULL)

Input : #p sp gfinput iop(9/33=1,9/36=-1) m06/gen symm=Loose pop=FULL SCF=DSymm


Many Thanks


Best Regards,
Samy Ould-Chikh

KAUST Catalysis Center
Bldg.3,Level 4, #4231
4700 King Abdullah University of Science & Technology Thuwal 23955-6900 Kingdom of Saudi Arabia

Tel: +966 12 8084486
E-mail: sam...@ka...
Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx











________________________________

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Re: [Gausssum-help] Output directory not created/not found ?

[Noel O'B. <bao...@gm...>]

What is the location of your log file? The output files should have
been placed in a folder there.

Regards,
- Noel

On 9 March 2015 at 08:36, Samy OuldChikh <sam...@ka...> wrote:
> Dear,
>
>
>
> I have installed Gaussum 3.0 in order to plot DOS/PDOS from Gaussian output.
> (Windows 7/SP1, installation folder : C:\gausssum)
>
>
>
> Two issues so far :
>
> 1)      I have created a file groups.txt in C:\gausssum and I also tried
> creating one in C:\gaussum\gausssum :
>
> “Starting to analyse the molecular orbitals
>
> Using old output folder
>
> Groups.txt not found”
>
> Where this file should be created ?
>
> 2)      I cannot find any output files namely : DOS_spectrum.txt,
> orbital_data.txt. There is no new folder created.
>
>
>
> a. Running gausssum with administrator privilege does not change anything.
>
> b. installing the program in C:\Program Files (x86) does not help.
>
>
>
> Any idea what’s going on ?
>
>
>
> Many Thanks for help,
>
>
>
> Best Regards,
>
> Samy Ould-Chikh
>
>
>
> KAUST Catalysis Center
> Bldg.3,Level 4, #4231
>
> 4700 King Abdullah University of Science & Technology
>
> Thuwal 23955-6900
>
> Kingdom of Saudi Arabia
>
>
>
> Tel: +966 12 8084486
>
> E-mail: sam...@ka...
>
> Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx
>
>
>
>
> ________________________________
>
> This message and its contents including attachments are intended solely for
> the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete this
> message from your computer system. Any unauthorized use or distribution is
> prohibited. Please consider the environment before printing this email.
>
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> sponsored
> by Intel and developed in partnership with Slashdot Media, is your hub for
> all
> things parallel software development, from weekly thought leadership blogs
> to
> news, videos, case studies, tutorials and more. Take a look and join the
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[Gausssum-help] Output directory not created/not found ?

[Samy O. <sam...@ka...>]

Dear,

I have installed Gaussum 3.0 in order to plot DOS/PDOS from Gaussian output. (Windows 7/SP1, installation folder : C:\gausssum)

Two issues so far :

1)      I have created a file groups.txt in C:\gausssum and I also tried creating one in C:\gaussum\gausssum :
"Starting to analyse the molecular orbitals
Using old output folder
Groups.txt not found"
Where this file should be created ?

2)      I cannot find any output files namely : DOS_spectrum.txt, orbital_data.txt. There is no new folder created.

a. Running gausssum with administrator privilege does not change anything.
b. installing the program in C:\Program Files (x86) does not help.

Any idea what's going on ?

Many Thanks for help,

Best Regards,
Samy Ould-Chikh

KAUST Catalysis Center
Bldg.3,Level 4, #4231
4700 King Abdullah University of Science & Technology
Thuwal 23955-6900
Kingdom of Saudi Arabia

Tel: +966 12 8084486
E-mail: sam...@ka...<mailto:ema...@ka...>
Website:  http://kcc.kaust.edu.sa/Pages/Home.aspx


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[Gausssum-help] run problem

[rageh a. <eng...@ya...>]

Dear Sir 
I have downloaded GaussSum code , but when I try open a file it give me the attached problem.                                                                                              Regards

[Gausssum-help] about the definition and unit of the y-axis on DOS, PDOS and COOP spectrum graph

[mustafa k. <mka...@ho...>]

Dear Authorized,


What is the definition and unit of the y-axis on DOS, PDOS and COOP spectrum graph?

For example,  energy and eV (unit) in the x-axis.

Thank you in advance for your interest and help.


Best Regards,


Dr. Mustafa KARAKAYA
Sinop University
Faculty of Engineering and Architecture
Department of Energy Systems Engineering
Phone: +90 368 2715516 (4380)
Gsm: +90 505 3765030
e-mail: mka...@si...;   mka...@ho...

 		 	   		  

Re: [Gausssum-help] Request to add new functionalities in Gausssum 3.0

[Noel O'B. <bao...@gm...>]

Dear Dr Chopra,

The data used to create the graphs is written to a file. You can then
plot the data yourself with Excel or some other program.

Regards,
   Noel

On 22 June 2014 15:25, siddheshwar chopra <sid...@gm...> wrote:
> Dear Boyle Sir and users,
> I hope I can give a suggestion to you Sir? This is regarding a functionality
> in my favourite data extraction software, Gaussum 3.0. Sir, could you also
> add following options in this lovely package:
> 1) Option of saving any image with desired image DPI.
> 2) flexibility of modifying x and y labels in graphs.
> 3) Option of normalizing the y-axis data...
> 4) Way to overlay multiple graphs on one graph.
>
> I hope some of these could be incorporated.
>
> Kind Regards,
> --
> Dr. Siddheshwar chopra,
> M.Sc., Ph.D (Physics)
> Assistant Professor (Physics),
> Amity University, Noida, India.
>
>
> ------------------------------------------------------------------------------
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Re: [Gausssum-help] Inquiry on GaussSum

[Noel O'B. <bao...@gm...>]

I don't have access to Gaussian. Can you send me a zipped log file
instead? If it is still too big, if you can place it at a web
accessible location (on a website, shared Google drive, shared
dropbox, etc.) then I can download it. Or you can split the zip file
up into several files and email them separately.

- Noel

On 26 August 2014 09:54, NG, Kwok Chung Joseph <u35...@co...> wrote:
> Dear Sir,
> I am writing to inquire on Gausssum. I am an undergraduate Chemistry student
> in the University of Hong Kong.
> I have problem using Guassum. The software could not open an output file of
> Guassian of a job of tddft absorption.
>
> Gausssum returned "cclib has problem parsing 3a-cbl-nd-at-20.169516.log".
> The following are the output.
>
> Support GaussSum by citing:
> N.M. O'Boyle, A.L. Tenderholt and K.M. Langner. J. Comp. Chem. 2008, 29,
> 839-845.
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute charge: 0
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute mult: 1
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute natom: 90
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute atommasses[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute atomnos[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute nbasis: 1058
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute aooverlaps[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute nmo: 1058
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute scftargets[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute scfvalues[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute scfenergies[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute etrotats[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute etenergies[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute etoscs[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute etsyms[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute etsecs[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute moenergies[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute homos[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute aonames[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute atombasis[]
> [Gaussian 3a-cbl-nd-at-20.169516.log INFO] Creating attribute mocoeffs[]
>
> Since the output file is too large to be sent, attached is the input file
> (3a-cbl-nd-at-20.inp).
>
> I would be grateful indeed if you could kindly answer my questions.
>
> Thank you very much in advance for reading this email.
>
> Yours faithfully,
> Joseph Ng
>
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Re: [Gausssum-help] Can't make Gausssum 3.0 to work in Linux Mint.

[Noel O'B. <bao...@gm...>]

That's listed in the documentation. See
http://gausssum.sourceforge.net/DocBook/ch01s03.html


On 1 August 2014 08:18, siddheshwar chopra <sid...@gm...> wrote:

> Dear Sir,
> Thank you for pointing out the subtle mistake on my part.. The problem is
> solved and Gausssum-3.0 is running on my Linux mint very well now.
> Some additional details I would like to add here.. I also had to install
> "python3-matplotlib" from Synaptic manager to make it work.
>
> Regards,
>
>
> On Wed, Jul 30, 2014 at 2:00 AM, Noel O'Boyle <bao...@gm...>
> wrote:
>
>> Typing "python" runs python 2 (probably). Type "python3" instead.
>>
>> - Noel
>>
>>
>> On 29 July 2014 17:53, siddheshwar chopra <sid...@gm...> wrote:
>>
>>> Dear Sir,
>>> I have both the python installed (2.7, 3). I just launched Gausssum
>>> using the command:
>>> python Gausssum
>>>
>>> Please tell me what wrong I am doing?
>>>
>>> Regards,
>>> On 29-Jul-2014 7:56 pm, "Noel O'Boyle" <bao...@gm...> wrote:
>>>
>>>> How did you launch GaussSum? GaussSum 3.0 is a Python 3 application. I
>>>> think you may have run it with Python 2.
>>>>
>>>> - Noel
>>>>
>>>>
>>>> On 22 July 2014 12:21, siddheshwar chopra <sid...@gm...> wrote:
>>>>
>>>>> Dear Users,
>>>>> Please help me in making Gausssum 3.0 work on Linux mint. I unzipped
>>>>> the folder and gave all the necessary permissions to all files. I have
>>>>> "python-tk" and "python3-tk" installed. But when I launch GaussSum.py from
>>>>> terminal, I get this error:
>>>>>
>>>>> Traceback (most recent call last):
>>>>>   File "GaussSum.py", line 17, in <module>
>>>>>     from tkinter import *   # GUI stuff
>>>>> ImportError: No module named tkinter
>>>>>
>>>>> It is unable to find tkinter. Please suggest me what to do.
>>>>>
>>>>> Regards,
>>>>>
>>>>> --
>>>>> *Dr. Siddheshwar chopra,*
>>>>>
>>>>>
>>>>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
>>>>> *Amity University, Noida, India.*
>>>>>
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> Want fast and easy access to all the code in your enterprise? Index and
>>>>> search up to 200,000 lines of code with a free copy of Black Duck
>>>>> Code Sight - the same software that powers the world's largest code
>>>>> search on Ohloh, the Black Duck Open Hub! Try it now.
>>>>> http://p.sf.net/sfu/bds
>>>>> _______________________________________________
>>>>> Gausssum-help mailing list
>>>>> Gau...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>>>>
>>>>>
>>>>
>>
>
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>

[Gausssum-help] possible i/o problem

[Gardinier, J. <jam...@ma...>]

Hi, first time user here,

I just installed Gaussum3.0 and am having some difficulties with the PDOS and COOP functions. For reference most other parts of the program work fine (for instance, I am able to plot DOS and IR spectrum) , so I believe I have it installed correctly and can read from the log file.For the DOS and COOP functions, I noticed that the output creates a new folder 'Gaussum2.2' to put the output files see below. ( the same is true for Orb_origin_and IRSpectrum):

Starting to analyse the molecular orbitals
Using old output folder
Groups.txt not found
The number of atoms is 87
NBasis is 796
NBsUse is 796
This is an unrestricted calculation
Number of evalues found: 796 796
Number of orbital symmetries found: 796 796
Writing orbital data to orbital_data.txt

Convoluting the DOS spectrum
Writing DOS spectrum to DOS_spectrum.txt
Plotting the total DOS
Finished


For the COOP function I get a message that indicates the program cannot find my Group.txt file even though I have systematically placed a copy in every folder within the Gaussum directory.


Starting to analyse the molecular orbitals
Using old output folder
Groups.txt not found
The number of atoms is 87
NBasis is 796
NBsUse is 796
This is an unrestricted calculation
Number of evalues found: 796 796
Number of orbital symmetries found: 796 796


To calculate the COOP spectrum, you need Groups.txt and a log file containing a full population analysis

I am assuming it may be looking for a specific folder that is not there. Is this a common bug or am I missing something?  Is there a specific place I should put both the log file and txt file?

In case it is relevant, my simple Groups.txt file reads:

atoms
Ni
87
Lig
1-86

Thanks for any help,

JimG

Re: [Gausssum-help] Can't make Gausssum 3.0 to work in Linux Mint.

[Bernardo C. <bed...@gm...>]

I had a similar problem running it on Ubuntu 13.4.

I ended up telling python3.4 to run GaussSum.py and it worked (after
working out some other problems, but tkinker wasn't the issue).


2014-07-29 15:26 GMT+01:00 Noel O'Boyle <bao...@gm...>:

> How did you launch GaussSum? GaussSum 3.0 is a Python 3 application. I
> think you may have run it with Python 2.
>
> - Noel
>
>
> On 22 July 2014 12:21, siddheshwar chopra <sid...@gm...> wrote:
>
>> Dear Users,
>> Please help me in making Gausssum 3.0 work on Linux mint. I unzipped the
>> folder and gave all the necessary permissions to all files. I have
>> "python-tk" and "python3-tk" installed. But when I launch GaussSum.py from
>> terminal, I get this error:
>>
>> Traceback (most recent call last):
>>   File "GaussSum.py", line 17, in <module>
>>     from tkinter import *   # GUI stuff
>> ImportError: No module named tkinter
>>
>> It is unable to find tkinter. Please suggest me what to do.
>>
>> Regards,
>>
>> --
>> *Dr. Siddheshwar chopra,*
>>
>>
>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
>> *Amity University, Noida, India.*
>>
>>
>>
>> ------------------------------------------------------------------------------
>> Want fast and easy access to all the code in your enterprise? Index and
>> search up to 200,000 lines of code with a free copy of Black Duck
>> Code Sight - the same software that powers the world's largest code
>> search on Ohloh, the Black Duck Open Hub! Try it now.
>> http://p.sf.net/sfu/bds
>> _______________________________________________
>> Gausssum-help mailing list
>> Gau...@li...
>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>
>>
>
>
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>
>

Re: [Gausssum-help] Can't make Gausssum 3.0 to work in Linux Mint.

[Noel O'B. <bao...@gm...>]

How did you launch GaussSum? GaussSum 3.0 is a Python 3 application. I
think you may have run it with Python 2.

- Noel


On 22 July 2014 12:21, siddheshwar chopra <sid...@gm...> wrote:

> Dear Users,
> Please help me in making Gausssum 3.0 work on Linux mint. I unzipped the
> folder and gave all the necessary permissions to all files. I have
> "python-tk" and "python3-tk" installed. But when I launch GaussSum.py from
> terminal, I get this error:
>
> Traceback (most recent call last):
>   File "GaussSum.py", line 17, in <module>
>     from tkinter import *   # GUI stuff
> ImportError: No module named tkinter
>
> It is unable to find tkinter. Please suggest me what to do.
>
> Regards,
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>
>
> ------------------------------------------------------------------------------
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> _______________________________________________
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> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

[Gausssum-help] Can't make Gausssum 3.0 to work in Linux Mint.

[siddheshwar c. <sid...@gm...>]

Dear Users,
Please help me in making Gausssum 3.0 work on Linux mint. I unzipped the
folder and gave all the necessary permissions to all files. I have
"python-tk" and "python3-tk" installed. But when I launch GaussSum.py from
terminal, I get this error:

Traceback (most recent call last):
  File "GaussSum.py", line 17, in <module>
    from tkinter import *   # GUI stuff
ImportError: No module named tkinter

It is unable to find tkinter. Please suggest me what to do.

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*

[Gausssum-help] NEED SOME HELP WITH GAUSSSUM 3.0 FUNCTIONALITY..

[siddheshwar c. <sid...@gm...>]

Dear Boyle Sir,
I used Gausssum 2.2.5 earlier and was really happy with that because I just
used to copy its ICON to my output folder. And whenever clicked, it used to
display the files present inside the same folder as that of the icon. But
with Gausssum 3.0, this facility has been removed. Is there any workaround
to it. I want this functionality.

Please suggest something.

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*

Re: [Gausssum-help] GaussSum program is not working

[Noel O'B. <bao...@gm...>]

No tricks. Just follow the installation instructions.

If you want further help, you need to describe exactly what you did and
what is not working.

- Noel


On 16 July 2014 08:33, Asit Patra <asi...@gm...> wrote:

> Dear Sir/Madam,
>
> I downloaded the Gausssum program but not working for opening file. Please
> let me suggest there is any trick or any file missing in the program.
>
>
> with best regards,
>
> Asit Patra
>
>

[Gausssum-help] GaussSum program is not working

[Asit P. <asi...@gm...>]

Dear Sir/Madam,

I downloaded the Gausssum program but not working for opening file. Please
let me suggest there is any trick or any file missing in the program.


with best regards,

Asit Patra

Re: [Gausssum-help] NEED HELP REGARDING PLOTTING OF DOS, IR, RAMAN, UV..WHEN SBKJC ECPs ARE USED....

[Noel O'B. <bao...@gm...>]

Can you send me an example output file, e.g. the TiO2 example you discuss
on the Firefly mailing list.

- Noel


On 11 July 2014 10:11, siddheshwar chopra <sid...@gm...> wrote:

> Dear Sir,
> Thank you for your reply. The correction in HOMO-LUMO gap was pointed out
> by developer of FIREFLY Prof. Alex Granovsky. You could visit the question
> put up by me on the forum and his answer. He however feels that IR and UV
> spectra do not change. But DOS would change.
> Please refer to the links. I really need to get this doubt cleared before
> I use Gausssum for data extraction. According to Alex Sir, the core
> electrons are removed and hence DOS would be completely from valence
> electrons. Similarly HOMO-LUMO gap would be adjusted too as the number of
> occupied orbitals would be reduced due to core electrons removal.
>
> http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8913-754+00.htm
>
> I too agree with Alex Sir and hence Gausssum is displaying correctly.
>
>
> Kind Regards,
>
>
>
> On Fri, Jul 11, 2014 at 2:02 PM, Noel O'Boyle <bao...@gm...>
> wrote:
>
>> GaussSum does not do any such adjustment.
>>
>> But I do not believe that your statement is correct. What is the source
>> of this idea? How would the HOMO-LUMO gap be affected by how the core
>> electrons are treated?
>>
>> A counterexample is that there are many publications describing UV-Vis
>> transitions of transition-metal complexes using B3LYP/LanL2DZ (for example)
>> that do not make any such adjustment.
>>
>> Regards,
>>    Noel
>>
>>
>> On 7 July 2014 10:11, siddheshwar chopra <sid...@gm...> wrote:
>>
>>> Dear Users,
>>> I am having a doubt regarding plotting of DOS, IR, RAMAN, UV when I open
>>> an input file which was obtained using the ECPs like SBKJC. As known that
>>> use of these ECPs removes the core electrons and then the actual HOMO-LUMO
>>> gap changes from the default one (from all electrons). I just wish to
>>> confirm that whether Gausssum considers this automatically and adjusts all
>>> the spectra or not? If no then how it should be done?
>>>
>>> Regards,
>>>
>>> --
>>> *Dr. Siddheshwar chopra,*
>>>
>>>
>>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
>>> *Amity University, Noida, India.*
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Open source business process management suite built on Java and Eclipse
>>> Turn processes into business applications with Bonita BPM Community
>>> Edition
>>> Quickly connect people, data, and systems into organized workflows
>>> Winner of BOSSIE, CODIE, OW2 and Gartner awards
>>> http://p.sf.net/sfu/Bonitasoft
>>> _______________________________________________
>>> Gausssum-help mailing list
>>> Gau...@li...
>>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>>
>>>
>>
>
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>

Re: [Gausssum-help] NEED HELP REGARDING PLOTTING OF DOS, IR, RAMAN, UV..WHEN SBKJC ECPs ARE USED....

[siddheshwar c. <sid...@gm...>]

Dear Sir,
Thank you for your reply. The correction in HOMO-LUMO gap was pointed out
by developer of FIREFLY Prof. Alex Granovsky. You could visit the question
put up by me on the forum and his answer. He however feels that IR and UV
spectra do not change. But DOS would change.
Please refer to the links. I really need to get this doubt cleared before I
use Gausssum for data extraction. According to Alex Sir, the core electrons
are removed and hence DOS would be completely from valence electrons.
Similarly HOMO-LUMO gap would be adjusted too as the number of occupied
orbitals would be reduced due to core electrons removal.
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8913-754+00.htm

I too agree with Alex Sir and hence Gausssum is displaying correctly.


Kind Regards,



On Fri, Jul 11, 2014 at 2:02 PM, Noel O'Boyle <bao...@gm...> wrote:

> GaussSum does not do any such adjustment.
>
> But I do not believe that your statement is correct. What is the source of
> this idea? How would the HOMO-LUMO gap be affected by how the core
> electrons are treated?
>
> A counterexample is that there are many publications describing UV-Vis
> transitions of transition-metal complexes using B3LYP/LanL2DZ (for example)
> that do not make any such adjustment.
>
> Regards,
>    Noel
>
>
> On 7 July 2014 10:11, siddheshwar chopra <sid...@gm...> wrote:
>
>> Dear Users,
>> I am having a doubt regarding plotting of DOS, IR, RAMAN, UV when I open
>> an input file which was obtained using the ECPs like SBKJC. As known that
>> use of these ECPs removes the core electrons and then the actual HOMO-LUMO
>> gap changes from the default one (from all electrons). I just wish to
>> confirm that whether Gausssum considers this automatically and adjusts all
>> the spectra or not? If no then how it should be done?
>>
>> Regards,
>>
>> --
>> *Dr. Siddheshwar chopra,*
>>
>>
>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
>> *Amity University, Noida, India.*
>>
>>
>>
>> ------------------------------------------------------------------------------
>> Open source business process management suite built on Java and Eclipse
>> Turn processes into business applications with Bonita BPM Community
>> Edition
>> Quickly connect people, data, and systems into organized workflows
>> Winner of BOSSIE, CODIE, OW2 and Gartner awards
>> http://p.sf.net/sfu/Bonitasoft
>> _______________________________________________
>> Gausssum-help mailing list
>> Gau...@li...
>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>
>>
>


-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*

Re: [Gausssum-help] NEED HELP REGARDING PLOTTING OF DOS, IR, RAMAN, UV..WHEN SBKJC ECPs ARE USED....

[Noel O'B. <bao...@gm...>]

GaussSum does not do any such adjustment.

But I do not believe that your statement is correct. What is the source of
this idea? How would the HOMO-LUMO gap be affected by how the core
electrons are treated?

A counterexample is that there are many publications describing UV-Vis
transitions of transition-metal complexes using B3LYP/LanL2DZ (for example)
that do not make any such adjustment.

Regards,
   Noel


On 7 July 2014 10:11, siddheshwar chopra <sid...@gm...> wrote:

> Dear Users,
> I am having a doubt regarding plotting of DOS, IR, RAMAN, UV when I open
> an input file which was obtained using the ECPs like SBKJC. As known that
> use of these ECPs removes the core electrons and then the actual HOMO-LUMO
> gap changes from the default one (from all electrons). I just wish to
> confirm that whether Gausssum considers this automatically and adjusts all
> the spectra or not? If no then how it should be done?
>
> Regards,
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics) Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>
>
> ------------------------------------------------------------------------------
> Open source business process management suite built on Java and Eclipse
> Turn processes into business applications with Bonita BPM Community Edition
> Quickly connect people, data, and systems into organized workflows
> Winner of BOSSIE, CODIE, OW2 and Gartner awards
> http://p.sf.net/sfu/Bonitasoft
> _______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

[Gausssum-help] NEED HELP REGARDING PLOTTING OF DOS, IR, RAMAN, UV..WHEN SBKJC ECPs ARE USED....

[siddheshwar c. <sid...@gm...>]

Dear Users,
I am having a doubt regarding plotting of DOS, IR, RAMAN, UV when I open an
input file which was obtained using the ECPs like SBKJC. As known that use
of these ECPs removes the core electrons and then the actual HOMO-LUMO gap
changes from the default one (from all electrons). I just wish to confirm
that whether Gausssum considers this automatically and adjusts all the
spectra or not? If no then how it should be done?

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*