gausssum-help — The place to ask for help

Re: [Gausssum-help] Issue with Gausssum (creating batch files instead of shell files)

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

I don't really supply support for GaussSum these days, but...

If you run it on Linux, it should create a .sh file:
https://github.com/gausssum/gausssum/blob/master/src/gausssum/electrontrans.py#L128

Regards,
Noel


On Wed, 16 Nov 2022 at 12:25, Ahmad Issa <ahm...@la...> wrote:

> Correction:
> My apologies, the tutorial I'm following is from this paper:
> https://pubs.acs.org/doi/full/10.1021/acs.jchemed.5b00801
>
> Thank you for your help!
> ------------------------------
> *From:* Ahmad Issa
> *Sent:* Wednesday, November 16, 2022 12:39 PM
> *To:* bao...@us... <bao...@us...>;
> gau...@li... <gau...@li...>
> *Subject:* Issue with Gausssum (creating batch files instead of shell
> files)
>
> Hello,
>
> I hope you are doing well. I need help using your software Gausssum and I
> was hoping you can help me.
>
> My name is Ahmad Issa, a student at the Lebanese American University
> majoring in Computer Science.
>
> I am currently working on a research and I was using Gausssum to help me
> generate .cub files in order to use them in Gaussview. As I was following
> your tutorial (Teaching Inorganic Photophysics and Photochemistry with
> Three Ruthenium Polypyridil Complexes), I opened the log filenusing
> Gausssum and followed the instructions carefully, until I had to run the
> eddm.sh files, as Gausssum generated eddm.bat files. I used different
> versions of Gausssum they generated eddm.bat files as well.
>
> Can you help me find the solution to this problem? That would be highly
> appreciated.
>
> Best,
> Ahmad Issa
> Get Outlook for iOS <https://aka.ms/o0ukef>
>

[Gausssum-help] Asking how to create eddm.sh using windows (Gaussum)

[Salmahaminati, S.Si., M.Sc. <sal...@ui...>]

Dear Sir,

I am Salma, I would like to get eddm picture of the transition of my td dft
calculation. but I have a problem. I do not know how to set the environment
variable G03DIR to my directory containing the Gaussian binaries. Is there
any picture or more steps to do it? Thank you
I got the eddm.bat but I do not know to get eddm.sh. What should I do?
bellow is the step in my command prompt that I think is wrong
[image: image.png]

Best, Salma

[Gausssum-help] Please, add me to the mailing list for information on new versions and bug fixes

[Otávio F. <zox...@ya...>]

Hi,I have a problem with the cclib when I star the gausssum.Problems parsing the log file.I can't fixed it.Need help!


-------

Otávio FugantiPesquisador Pós-Doutorado JuniorUniversidade Federal do ParanáSetor de Ciências ExatasDepartamento de QuímicaLaboratório de Química Inorgânica AplicadaP. Box 19032, 81531-980 Curitiba PR / BrasilCelular: +55(41)9-9195-6737Comercial:   +55(41)3361-3181Email: zox...@ya...  ota...@uf...
-------

[Gausssum-help] output file is not supported by GaussSum

[Kalyan J. K. <kka...@gm...>]

Hi there,

I am trying to open some Gaussian output files using GaussSum. But GaussSum
has problem pursing the log file. Can you please suggest any solution? I
have attached the file here.

Thank you in advance

Sincerely
 yellow_tetramer_TDDFT_B3LYP_D3_higher.log
<https://drive.google.com/file/d/1kNteGEdeq1kTUGzN0imwQECaHY_ELogx/view?usp=drive_web>
Kalyan Jyoti Kalita
Department of Chemical Sciences
Indian Institute of Science Education and Research (IISER) Kolkata
Mohanpur-741246, West Bengal, India

E-mail: kjk...@ii... ; kka...@gm...
Webpage: http://students.iiserkol.ac.in/~kjk16ip011/
Phone Number: +91-7869148339

[Gausssum-help] This mailing list will be closing soon

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

Hi there,

I will be closing down this mailing list soon as I am no longer prepared to
spend time moderating the list. In future, any problems should be reported
on GitHub at https://github.com/baoilleach/gausssum/issues. This will also
make it easier for me to track and respond to problems.

I will be migrating some existing bug reports over from SourceForge to
GitHub in the next while.

Regards,
- Noel

[Gausssum-help] "Electron density difference map" and the Percentage contribution of Donor acceptor and linker before and after photoexcitation

[Narendranath G. <gho...@gm...>]

Dear O'Boyle

I have used gausssum 3 in two of my publications which are under review
(PCCP and JPC C ).In one of these I decided to show the *"electron density
difference map" and the Percentage contribution of Donor acceptor and
linker before and after photoexcitation.*
For these I have done following steps :

1. First I have plotted the UV-Vis

2.Copy a checkpoint file (*Checkpoint file of TDDFT calculations  ??*) into
the gausssum3 directory.

3.And select  "Electronic transitions" and choose the "Create EDDM script "
option.

4. Then the spectrum and  eddm.bat files are created.

5. Then by setting the Path of Gaussian binaries and command in terminal
run "eddm.bat 1",  (for my first  transition). and find EDDM.

Please let me know whether these steps (step 2) are correct or not.

Please let me know how can I calculate the Percentage contribution of Donor
acceptor and linker before and after photoexcitation like in the attached
highlighted paper.


With regards

*Dr. Narendra Nath Ghosh*

*Research Associate*

*University of Gour  Banga*

*Malda-732102*

*India*

*Phone No : 0912666760*

Re: [Gausssum-help] Fwd: Gausssum_question

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

Hi Taras,

Can you file an issue at https://github.com/baoilleach/gausssum/issues and
include the problem files. It may help to zip the output file.

- Noel

On Mon, 22 Oct 2018 at 12:13, Тарас Паращук <taras-parashchuk@i.ua> wrote:

> Good day!
>
> I found your Gaussum software very useful for my calculation. First of all
> I'm working with quantum-chemical program FireFly 7.1 (PC Gamess) and I
> have a large interest in total and partial density of electronic states
> simulations (DOS). However I have a problem with opening outputs. Some of
> my calculations can be represented very well, but another not.
> In attached files you could find input and output, which I could not open
> by Gaussum. So, if you have any idea how to fix the problem please tell me/
>
> Best regards
> Taras Parashchuk
> PhD in Physics, Postdoctoral Researcher
> The Institute of Advanced Manufacturing Technology
> str. Wrocławska 37a
> 30-011 Krakow
> http://www.ios.krakow.pl
> tar...@io...
> tel. +48735364057
>
>
>
> Вкладені файли:
> http://files.i.ua/file/3466809/13362910/1287653554/output
>
> -- реклама -----------------------------------------------------------
> Поторопись зарегистрировать самый короткий почтовый адрес @i.ua
> http://mail.i.ua/reg - и получи 1Gb для хранения
> писем_______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>

[Gausssum-help] Fwd: Gausssum_question

[Тарас П. <taras-parashchuk@i.ua>]

Good day!

I found your Gaussum software very useful for my calculation. First of all I'm working with quantum-chemical program FireFly 7.1 (PC Gamess) and I have a large interest in total and partial density of electronic states simulations (DOS). However I have a problem with opening outputs. Some of my calculations can be represented very well, but another not.
In attached files you could find input and output, which I could not open by Gaussum. So, if you have any idea how to fix the problem please tell me/

Best regards
Taras Parashchuk
PhD in Physics, Postdoctoral Researcher
The Institute of Advanced Manufacturing Technology
str. Wrocławska 37a
30-011 Krakow
http://www.ios.krakow.pl
tar...@io...
tel. +48735364057 



Вкладені файли:
http://files.i.ua/file/3466809/13362910/1287653554/output

-- реклама -----------------------------------------------------------
Поторопись зарегистрировать самый короткий почтовый адрес @i.ua
http://mail.i.ua/reg - и получи 1Gb для хранения писем

Re: [Gausssum-help] cclib has problems parsing output file gaussian03

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

Hi Otavio,

Sorry to hear you are having problems. Can you send me directly a zipped
version of a logfile. Note that I only fix bugs for public domain log files
- are you happy to place the log file in the public domain?

- Noel

On 3 July 2018 at 01:43, Otávio Fuganti via Gausssum-help <
gau...@li...> wrote:

> Hi everybody,
>
> I'm have problem in open the gausssum (all versions). The program open but
> when i'm try to open the output file the program open a window with a error.
>
> cclib has problems parsing
>
>
> I am use in the input file the
> iop(6/7=3,99/18=-1,99/10=512,3/33=1,3/36=-1)
> Were the 3/33=1 and 3/36=-1 is for the gausssum
>
>
>
>
>
> -------
>
>
> Otávio Fuganti
> Doutor em Química
> Universidade Federal do Paraná
> Setor de Ciências Exatas
> Departamento de Química
> Laboratório de Química Inorgânica Aplicada
> P. Box 19032, 81531-980 Curitiba PR / Brasil
> Celular: +55(41)9-9195-6737
> Comercial:   +55(41)3361-3181
> Email: zox...@ya...
>   ota...@uf...
>
> -------
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

[Gausssum-help] cclib has problems parsing output file gaussian03

[Otávio F. <zox...@ya...>]

Hi everybody,
I'm have problem in open the gausssum (all versions). The program open but when i'm try to open the output file the program open a window with a error.
cclib has problems parsing 

I am use in the input file theiop(6/7=3,99/18=-1,99/10=512,3/33=1,3/36=-1)
Were the 3/33=1 and 3/36=-1 is for the gausssum




-------

Otávio FugantiDoutor em QuímicaUniversidade Federal do ParanáSetor de Ciências ExatasDepartamento de QuímicaLaboratório de Química Inorgânica AplicadaP. Box 19032, 81531-980 Curitiba PR / BrasilCelular: +55(41)9-9195-6737Comercial:   +55(41)3361-3181Email: zox...@ya...  ota...@uf...
-------

Re: [Gausssum-help] DOS spectrum

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

I'm sorry but I don't provide scientific support for analysis of spectra. I
just plot the data in the output file.

Regards,
- Noel

On 22 June 2018 at 10:27, Ke Shyue-Chu <ke...@gm...> wrote:

> Hi
>
> I am trying to plot DOS spectrum from a Gaussian output, using
> GaussSum-3.0.2. May I ask how can I plot the spectrum in terms of
> E-E(Fermi)? Thank you very much.
>
> Sincerely,
>
> Ke Shyue-Chu
>
> Professor
>
> Physics Department
>
> National Dong Hwa University
>
> Hualien, Taiwan
>

[Gausssum-help] GaussSum is not working

[Dhruba J. K. <dhr...@ga...>]

Hi,

I have recently tried to install GaussSum 3.0.2 in Ubuntu 16. I have
follwed every steps carefully during installation. However, when I try to
run GaussSum by following the command line  "  python GaussSum.py"  I got
the following error message:

python GaussSum.py TiO2_24.log
Traceback (most recent call last):
  File "GaussSum.py", line 22, in <module>
    from tkinter import *   # GUI stuff
ImportError: No module named tkinter

May I request you to help me in this regard.





With Best Regards,

Dr. Dhruba Jyoti Kalita
Assistant Professor
Department of Chemistry
University of Gauhati, Guwahati-781014

“The first principle is that you must not fool yourself and you are the
easiest person to fool.”
― Richard Feynman
<http://www.goodreads.com/author/show/1429989.Richard_Feynman>

-- 
The sender of this mail is an authorised user of email services of Gauhati 
University.

[Gausssum-help] cclib has problems parsing file

[Alice H. <al...@ch...>]

Hi,


I am trying to make a DOS spectra from a single point calculation done in Gaussian 16 but GaussSum cannot read the output file. I have the latest version of GaussSum and I used the keywords pop=full IOP(3/33=1,3/36=-1) in the calculation. Other Gaussian output files work fine (optimization runs). Any help would be great!


Best regards,


Alice Hamrin

[Gausssum-help] Fwd: Request

[priyanka s. <pri...@gm...>]

---------- Forwarded message ----------
From: "priyanka singh" <pri...@gm...>
Date: 07-Jan-2018 6:55 PM
Subject: Request
To: <he...@li...>
Cc:

Dear sir
 I am women scientists from Center for Nanoscience and Nanotechnology Jamia
Millia Islamia New Delhi. Sir, I want your gauss sum latest version
Software.
PLEASE HELP ME.

Re: [Gausssum-help] Ask about GaussSum

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

Can you zip the log file and send it to me? Please note that I only fix
bugs for public domain log files. Are you happy to place this log file in
the public domain?

- Noel

On 14 December 2017 at 03:56, Salmahaminati, S.Si., M.Sc. <
sal...@ui...> wrote:

> Dear Noel,
>
> I was trying to get uv spectra using adf output but I get error message. I
> put the error message of the picture in this attachment. Could you help me
> again?
> Thank you very much
>
> Best, Salma
>
> 2017-12-13 15:22 GMT+09:00 Salmahaminati, S.Si., M.Sc. <
> sal...@ui...>:
>
>> Dear Noel,
>>
>> Thank you for the email. I can do it :)
>>
>> Best, Salma
>>
>>
>> 2017-12-13 2:00 GMT+09:00 Noel O'Boyle <bao...@gm...>:
>>
>>> Hi Salma,
>>>
>>> GaussSum requires Python 3, but my guess is that you are using Python 2.
>>> Try "python3" instead, or check which python you are running with "python
>>> --version".
>>>
>>> If you *are* using Python 3, then you are missing the tkinter module,
>>> and should use your package manager to install it. Depending on your
>>> version of Linux, the name of the package could be something like
>>> "python-tkinter".
>>>
>>> Regards,
>>> - Noel
>>>
>>> On 11 December 2017 at 02:48, Salmahaminati, S.Si., M.Sc. <
>>> sal...@ui...> wrote:
>>>
>>>> Dear Noel,
>>>>
>>>> I try to use gaussSum. but it doesnt not work.
>>>> minati@DESKTOP-VK84H1K:~/GaussSum-3.0.1$ python GaussSum.py
>>>> Traceback (most recent call last):
>>>>   File "GaussSum.py", line 16, in <module>
>>>>     from tkinter import *   # GUI stuff
>>>> ImportError: No module named tkinter
>>>>
>>>> could you help me?
>>>> Thank you
>>>>
>>>> Best, Salma
>>>>
>>>> ------------------------------------------------------------
>>>> ------------------
>>>> Check out the vibrant tech community on one of the world's most
>>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>>> _______________________________________________
>>>> Gausssum-help mailing list
>>>> Gau...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>>>
>>>>
>>>
>>
>

Re: [Gausssum-help] (no subject)

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

Dear Ojha,

Due to recent changes in cclib, I needed to make some changes to GaussSum.
I will be making a new release soon to make these changes available.

To get Tkinter to work on centos, you may need to install the
python3-tkinter package.

- Noel

On 30 December 2017 at 13:32, Rajendra P. OJHA via Gausssum-help <
gau...@li...> wrote:

> Dear Sir,
>        We are not able to use GaussSum completely. We not able to
> calculate difference energy for orbitals. It gives error during use of
> tutorial files also.
>
> How to find the % contribution of a group to each molecular orbital
> (PDOS),
> How to find the nature of the overlap between different groups of atoms
> (COOP)
>
>        cclib has problems parsing PhCCCC_pop.out
> I use centos 6.8 and wish to use GaussSum  for my research work
> We installed cclib 1.13 and cclib 1.5 but it does not work when it was
> installed on anaconda3.
> When We installed Python 3.3 , 3.6.3, 3.6.4  then tkinker does not work.
>
> How should we installed Python3 and other libraries files on centos so
> than we can use GaussSum to calculate difference orbitals.
> With anaconda I am able to use other modules of the GaussSum.
>
> Thanks and with regards,
> Ojha
>
> =========================================================== Prof. R. P.
> Ojha | Email: rp...@ya... Biophysics Unit |
> Fax:+91-551-2330767;2340459 Department of Physics | Phone:(L)
> +91-551-2202167 D.D.U. Gorakhpur University | (O) +91-551-2332398 Gorakhpur
> - 273 009, | +91-551-2321473 INDIA | (M) +91- 9415491486
> ===========================================================
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

[Gausssum-help] (no subject)

[Rajendra P. O. <rp...@ya...>]

Dear Sir,       We are not able to use GaussSum completely. We not able to calculate difference energy for orbitals. It gives error during use of tutorial files also.

How to find the % contribution of a group to each molecular orbital (PDOS), 
How to find the nature of the overlap between different groups of atoms (COOP)
       cclib has problems parsing PhCCCC_pop.out
I use centos 6.8 and wish to use GaussSum  for my research work
We installed cclib 1.13 and cclib 1.5 but it does not work when it was installed on anaconda3.
When We installed Python 3.3 , 3.6.3, 3.6.4  then tkinker does not work.
How should we installed Python3 and other libraries files on centos so than we can use GaussSum to calculate difference orbitals.With anaconda I am able to use other modules of the GaussSum.
Thanks and with regards,Ojha =========================================================== Prof. R. P. Ojha | Email: rp...@ya... Biophysics Unit | Fax:+91-551-2330767;2340459 Department of Physics | Phone:(L) +91-551-2202167 D.D.U. Gorakhpur University | (O) +91-551-2332398 Gorakhpur - 273 009, | +91-551-2321473 INDIA | (M) +91- 9415491486 ===========================================================

[Gausssum-help] Help

[Rajendra P. O. <rp...@ya...>]

Dear Sir,       We are not able to use 

How to find the % contribution of a group to each molecular orbital (PDOS), 
How to find the nature of the overlap between different groups of atoms (COOP)
       cclib has problems parsing PhCCCC_pop.out
I use centos 6.8 and wish to use GaussSum  for my research work
We installed cclib 1.13 and cclib 1.5 but it does not work when it was installed on anaconda3.
When We installed Python 3.3 , 3.6.3, 3.6.4  then tkinker does not work.
How should we installed Python3 on centos so than we can use GaussSum to calculate difference orbitals.With anaconda I am able to use other modules of the GaussSum.
Thanks and with regards,Ojha = Prof. R. P. Ojha | Email: rp...@ya... 

Re: [Gausssum-help] Ask about GaussSum

[Salmahaminati, S.Si., M.Sc. <sal...@ui...>]

Dear Noel,

I was trying to get uv spectra using adf output but I get error message. I
put the error message of the picture in this attachment. Could you help me
again?
Thank you very much

Best, Salma

2017-12-13 15:22 GMT+09:00 Salmahaminati, S.Si., M.Sc. <
sal...@ui...>:

> Dear Noel,
>
> Thank you for the email. I can do it :)
>
> Best, Salma
>
>
> 2017-12-13 2:00 GMT+09:00 Noel O'Boyle <bao...@gm...>:
>
>> Hi Salma,
>>
>> GaussSum requires Python 3, but my guess is that you are using Python 2.
>> Try "python3" instead, or check which python you are running with "python
>> --version".
>>
>> If you *are* using Python 3, then you are missing the tkinter module, and
>> should use your package manager to install it. Depending on your version of
>> Linux, the name of the package could be something like "python-tkinter".
>>
>> Regards,
>> - Noel
>>
>> On 11 December 2017 at 02:48, Salmahaminati, S.Si., M.Sc. <
>> sal...@ui...> wrote:
>>
>>> Dear Noel,
>>>
>>> I try to use gaussSum. but it doesnt not work.
>>> minati@DESKTOP-VK84H1K:~/GaussSum-3.0.1$ python GaussSum.py
>>> Traceback (most recent call last):
>>>   File "GaussSum.py", line 16, in <module>
>>>     from tkinter import *   # GUI stuff
>>> ImportError: No module named tkinter
>>>
>>> could you help me?
>>> Thank you
>>>
>>> Best, Salma
>>>
>>> ------------------------------------------------------------
>>> ------------------
>>> Check out the vibrant tech community on one of the world's most
>>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>>> _______________________________________________
>>> Gausssum-help mailing list
>>> Gau...@li...
>>> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>>>
>>>
>>
>

Re: [Gausssum-help] Ask about GaussSum

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

Hi Salma,

GaussSum requires Python 3, but my guess is that you are using Python 2.
Try "python3" instead, or check which python you are running with "python
--version".

If you *are* using Python 3, then you are missing the tkinter module, and
should use your package manager to install it. Depending on your version of
Linux, the name of the package could be something like "python-tkinter".

Regards,
- Noel

On 11 December 2017 at 02:48, Salmahaminati, S.Si., M.Sc. <
sal...@ui...> wrote:

> Dear Noel,
>
> I try to use gaussSum. but it doesnt not work.
> minati@DESKTOP-VK84H1K:~/GaussSum-3.0.1$ python GaussSum.py
> Traceback (most recent call last):
>   File "GaussSum.py", line 16, in <module>
>     from tkinter import *   # GUI stuff
> ImportError: No module named tkinter
>
> could you help me?
> Thank you
>
> Best, Salma
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

Re: [Gausssum-help] help

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

Hi Ajeet,

You shouldn't try to open the groups.txt file directly. You should open the
original log file again, and this time it will read the groups.txt file.

- Noel

On 7 December 2017 at 13:32, Ajeet Singh <aje...@gm...> wrote:

> By using GaussSum, log file was opened and chosen orbitals option and
> after picked the DOS option. It will create the DOS spectrum. Up to this,
> everything is fine. For PDOS, it is mandatory to create groups.txt file in
> the same gausssum3 directory.  Whenever, I tried it to open, the software
> displays an error message.
>
>
>
>
>
>
>
>
> *Dr. Ajeet Singh*M.Sc., Ph.D.,
> Division  of Advanced Materials Science,
> POSTECH,
> South Korea
> e-mail: aje...@gm...
> Google Scholar Page: http://scholar.google.co.in/citations?user=
> KDGOcbAAAAAJ
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Gausssum-help mailing list
> Gau...@li...
> https://lists.sourceforge.net/lists/listinfo/gausssum-help
>
>

Re: [Gausssum-help] problem with cclib in debian stretch

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

Hi Otávio,

Sorry for the delay. If this is a question about GaussSum (and not cclib),
please send me a zipped copy of the .out file. Please note that I only fix
bugs for public domain output files.

Regards,
- Noel

On 24 October 2017 at 16:12, Otávio Fuganti via Gausssum-help <
gau...@li...> wrote:

> Hi,
> I have a problem with the cclib in the last Debian update.
> My computer is run the Debian 4.12.6-1~bpo9+1 (2017-08-27).
> The only message is
>
> cclib has problems parsing file.out
>
> The file.out is a gaussian03 output.
>
> Thanks
>
>
> -------
>
>
> Otávio Fuganti
> Doutorando em Química
> Universidade Federal do Paraná
> Setor de Ciências Exatas
> Departamento de Química
> Laboratório de Química Inorgânica Aplicada
> P. Box 19032, 81531-980 Curitiba PR / Brasil
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Re: [Gausssum-help] Problem related to PDOC calculation

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

Hi Ajeet,

You don't open the groups.txt file directly. You need to place it in the
subdirectory gausssum3.0 as described in
http://gausssum.sourceforge.net/DocBook/ch06s02.html.

Regards,
- Noel

On 4 December 2017 at 09:28, Ajeet Singh <aje...@gm...> wrote:

> Dear Sir,
>
>       For the % contribution of a group to each molecular orbital (PDOS),
> I follow the procedure and I have made groups.txt file. However this file
> was not execute by GaussSum. The error is as: cclib does not recognize
> groups.txt as a valid log file. For your kind perusal, I am appending the
> snapshot of the error a long this e-mail.
>
>
> Thanking you,
>
>
> Regrads,
>
>
> Ajeet Singh
>
>
>
>
>
>
> *Dr. Ajeet Singh*M.Sc., Ph.D.,
> Division  of Advanced Materials Science,
> POSTECH,
> South Korea
> e-mail: aje...@gm...
> Google Scholar Page: http://scholar.google.co.in/citations?user=
> KDGOcbAAAAAJ
>

[Gausssum-help] Ask about GaussSum

[Salmahaminati, S.Si., M.Sc. <sal...@ui...>]

Dear Noel,

I try to use gaussSum. but it doesnt not work.
minati@DESKTOP-VK84H1K:~/GaussSum-3.0.1$ python GaussSum.py
Traceback (most recent call last):
  File "GaussSum.py", line 16, in <module>
    from tkinter import *   # GUI stuff
ImportError: No module named tkinter

could you help me?
Thank you

Best, Salma

[Gausssum-help] help

[Ajeet S. <aje...@gm...>]

By using GaussSum, log file was opened and chosen orbitals option and after
picked the DOS option. It will create the DOS spectrum. Up to this,
everything is fine. For PDOS, it is mandatory to create groups.txt file in
the same gausssum3 directory.  Whenever, I tried it to open, the software
displays an error message.








*Dr. Ajeet Singh*M.Sc., Ph.D.,
Division  of Advanced Materials Science,
POSTECH,
South Korea
e-mail: aje...@gm...
Google Scholar Page: http://scholar.google.co.in/citations?user=KDGOcbAAAAAJ