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From: Noel O'B. <bao...@gm...> - 2017-02-23 13:28:52
|
Actually, that's just a warning. Did the script do what you expected? On 16 February 2017 at 10:17, N.Aguilera-Porta <neu...@ua...> wrote: > Dear Admin, > > I have been trying to execute uvvis.py script with Gausssum > > https://gist.github.com/baoilleach/5717024 (script) > > but I get this error > >>>python3 uvvis.py Results/ > > /usr/local/lib/python3.6/site-packages/matplotlib/__init__.py:1401: > UserWarning: This call to matplotlib.use() has no effect > because the backend has already been chosen; > matplotlib.use() must be called *before* pylab, matplotlib.pyplot, > or matplotlib.backends is imported for the first time. > warnings.warn(_use_error_msg) > > > > Could you help me to solve it? > > Thank you in advance, > > Neus Aguilera > > ------------------------------------------------------------------------------ > 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 > |
From: Noel O'B. <bao...@gm...> - 2017-02-21 13:03:29
|
I'll look into it. Without looking at anything, my first guess would be to comment out any reference to matplotlib.use in the GaussSum code. - Noel On 16 February 2017 at 10:17, N.Aguilera-Porta <neu...@ua...> wrote: > Dear Admin, > > I have been trying to execute uvvis.py script with Gausssum > > https://gist.github.com/baoilleach/5717024 (script) > > but I get this error > >>>python3 uvvis.py Results/ > > /usr/local/lib/python3.6/site-packages/matplotlib/__init__.py:1401: > UserWarning: This call to matplotlib.use() has no effect > because the backend has already been chosen; > matplotlib.use() must be called *before* pylab, matplotlib.pyplot, > or matplotlib.backends is imported for the first time. > warnings.warn(_use_error_msg) > > > > Could you help me to solve it? > > Thank you in advance, > > Neus Aguilera > > ------------------------------------------------------------------------------ > 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 > |
From: N.Aguilera-Porta <neu...@ua...> - 2017-02-16 10:33:46
|
Dear Admin, I have been trying to execute uvvis.py script with Gausssum https://gist.github.com/baoilleach/5717024 <https://gist.github.com/baoilleach/5717024> (script) but I get this error >>python3 uvvis.py Results/ /usr/local/lib/python3.6/site-packages/matplotlib/__init__.py:1401: UserWarning: This call to matplotlib.use() has no effect because the backend has already been chosen; matplotlib.use() must be called *before* pylab, matplotlib.pyplot, or matplotlib.backends is imported for the first time. warnings.warn(_use_error_msg) Could you help me to solve it? Thank you in advance, Neus Aguilera |
From: Noel O'B. <bao...@gm...> - 2017-01-30 17:25:36
|
If you only want to calculate the HOMO-LUMO gap, just use cclib directly or by looking at the "data" variable in the script I pointed to. This contains the orbital energies and the location of the HOMO. - Noel On 26 January 2017 at 15:40, Marvin GMX <ma...@gm...> wrote: > Hello, > > > > I would like to know how I can automatically create the orbital_data.txt > file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. > I already created a subdirectory gausssum3 for every .log file and placed it > in there. > > So I want to write a batch script and not use the the GUI. I once > automatized EDDM but here I only needed to run eddm.py in my script. > > Which .py do I have to initiate to create a orbital_data.txt for each .log > and where in the python code can I specify the path to the .log file? > > > > Best regards, > > Marvin > > > ------------------------------------------------------------------------------ > 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 > |
From: Noel O'B. <bao...@gm...> - 2017-01-30 17:22:18
|
Hi Marvin, The script at https://gist.github.com/baoilleach/5717024 should provide a good starting point for you. HTH, Noel On 26 January 2017 at 15:40, Marvin GMX <ma...@gm...> wrote: > Hello, > > > > I would like to know how I can automatically create the orbital_data.txt > file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. > I already created a subdirectory gausssum3 for every .log file and placed it > in there. > > So I want to write a batch script and not use the the GUI. I once > automatized EDDM but here I only needed to run eddm.py in my script. > > Which .py do I have to initiate to create a orbital_data.txt for each .log > and where in the python code can I specify the path to the .log file? > > > > Best regards, > > Marvin > > > ------------------------------------------------------------------------------ > 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 > |
From: Marvin G. <ma...@gm...> - 2017-01-26 15:40:38
|
Hello, I would like to know how I can automatically create the orbital_data.txt file for multiple .log file. I need this to further extract HOMO/LUMO gaps.. I already created a subdirectory gausssum3 for every .log file and placed it in there. So I want to write a batch script and not use the the GUI. I once automatized EDDM but here I only needed to run eddm.py in my script. Which .py do I have to initiate to create a orbital_data.txt for each .log and where in the python code can I specify the path to the .log file? Best regards, Marvin |
From: Noel O'B. <bao...@gm...> - 2016-06-15 14:18:34
|
Can you provide a zipped log file? Please 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 14 June 2016 at 02:33, Dr. Shanawer Niaz <sha...@fe...> wrote: > Dear > > I am using gausssum 3.0.1 on windows 10. > I am experiencing following issues while generating coop: > > 1. while "defining atoms" in Groups.txt > Eror: > Traceback (most recent call last): > File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line > 413, in runscript > File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line > 490, in Popanalysis > File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line > 321, in crystalorbital > File "C:\Python33\lib\site-packages\numpy\core\fromnumeric.py", line > 104, in take > ValueError: axis(=1) out of bounds > > 2. While using "allorbitals" in Groups.txt > Error: > Traceback (most recent call last): > File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line > 413, in runscript > File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line > 490, in Popanalysis > File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line > 307, in crystalorbital > ValueError: array is too big. > > I will appreciate your help in this regards. > > Thanks > > -- > -------------------------------------------------------------------- > Dr. Shanawer Niaz > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic > patterns at an interface-level. Reveals which users, apps, and protocols are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity > planning reports. https://ad.doubleclick.net/ddm/clk/305295220;132659582;e > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help |
From: Dr. S. N. <sha...@fe...> - 2016-06-14 01:52:56
|
Dear I am using gausssum 3.0.1 on windows 10. I am experiencing following issues while generating coop: 1. while "defining atoms" in Groups.txt Eror: Traceback (most recent call last): File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line 413, in runscript File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line 490, in Popanalysis File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line 321, in crystalorbital File "C:\Python33\lib\site-packages\numpy\core\fromnumeric.py", line 104, in take ValueError: axis(=1) out of bounds 2. While using "allorbitals" in Groups.txt Error: Traceback (most recent call last): File "C:\Tools\Gausssum\mercurial\src\gausssum\gausssumgui.py", line 413, in runscript File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line 490, in Popanalysis File "C:\Tools\Gausssum\mercurial\src\gausssum\popanalysis.py", line 307, in crystalorbital ValueError: array is too big. I will appreciate your help in this regards. Thanks -- -------------------------------------------------------------------- Dr. Shanawer Niaz |
From: vivek m. <viv...@gm...> - 2016-06-03 05:08:48
|
Hi, How do I generate the log file? On Fri, 3 Jun 2016 at 10:19 siddheshwar chopra <sid...@gm...> wrote: > Hello, > I have not generated Raman spectrum yet, but the interface of Gausssum is > pretty simple and clear. Just open your log file/output file in Gausssum, > and then click on the "Frequencies" button. If it is a Raman calculation, > the text "The following are used to calculate Raman intensities" would be > active. Then just click the "MESH" logo to generate the Raman spectrum. > > I hope that helps. > > > On Fri, Jun 3, 2016 at 9:42 AM, vivek manu <viv...@gm...> wrote: > >> Hello, >> I am completely new to this software and I am having trouble with >> generating a Raman spectrum. I'd be grateful if anyone guide me through the >> process from the beginning. >> >> Thanks, >> Vivek Manu. >> >> >> ------------------------------------------------------------------------------ >> What NetFlow Analyzer can do for you? Monitors network bandwidth and >> traffic >> patterns at an interface-level. Reveals which users, apps, and protocols >> are >> consuming the most bandwidth. Provides multi-vendor support for NetFlow, >> J-Flow, sFlow and other flows. Make informed decisions using capacity >> planning reports. >> https://ad.doubleclick.net/ddm/clk/305295220;132659582;e >> _______________________________________________ >> 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.* > > |
From: siddheshwar c. <sid...@gm...> - 2016-06-03 04:49:06
|
Hello, I have not generated Raman spectrum yet, but the interface of Gausssum is pretty simple and clear. Just open your log file/output file in Gausssum, and then click on the "Frequencies" button. If it is a Raman calculation, the text "The following are used to calculate Raman intensities" would be active. Then just click the "MESH" logo to generate the Raman spectrum. I hope that helps. On Fri, Jun 3, 2016 at 9:42 AM, vivek manu <viv...@gm...> wrote: > Hello, > I am completely new to this software and I am having trouble with > generating a Raman spectrum. I'd be grateful if anyone guide me through the > process from the beginning. > > Thanks, > Vivek Manu. > > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and > traffic > patterns at an interface-level. Reveals which users, apps, and protocols > are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity > planning reports. https://ad.doubleclick.net/ddm/clk/305295220;132659582;e > _______________________________________________ > 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.* |
From: vivek m. <viv...@gm...> - 2016-06-03 04:12:45
|
Hello, I am completely new to this software and I am having trouble with generating a Raman spectrum. I'd be grateful if anyone guide me through the process from the beginning. Thanks, Vivek Manu. |
From: siddheshwar c. <sid...@gm...> - 2016-06-02 03:17:07
|
atoms Al 1 Borons 2,16,14,25,5,7,22,29,17,3,18,27,11,12,24 Nitrogens 19,4,20,28,9,10,23,30,13,15,26,8,6,21 Hydrogens 31-44 |
From: Noel O'B. <bao...@gm...> - 2016-06-01 15:56:31
|
Maybe there's something wrong with your groups.txt file. - Noel On 1 June 2016 at 10:09, siddheshwar chopra <sid...@gm...> wrote: > Dear All, > I have finally understood how to add "Groups.txt". It has to be added inside > the "gausssum2.2" folder which is generated on its own. It now recognizes > the different groups added. > But STILL a single DOS plot is popping up. Why is it not generating DOS for > different groups? Am I missing something? > Please help. > > > Regards, > > On Wed, Jun 1, 2016 at 2:20 PM, siddheshwar chopra <sid...@gm...> > wrote: >> >> Dear All, >> I am trying to plot PDOS for a sample. I am following the Gausssum3.0 >> documentation for the same. I made a new file named "Groups.txt" inside the >> Gausssum3.0 installation folder. >> >> But I am getting this error: >> >> Starting to analyse the molecular orbitals >> Using old output folder >> Groups.txt not found >> >> How do I confirm from which location Gausssum is searching for this file? >> I even copied the same file inside the folder of the LOG file. Please help. >> >> Regards, >> -- >> Dr. Siddheshwar chopra, >> M.Sc., Ph.D (Physics) >> Assistant Professor (Physics), >> Amity University, Noida, India. >> > > > > -- > Dr. Siddheshwar chopra, > M.Sc., Ph.D (Physics) > Assistant Professor (Physics), > Amity University, Noida, India. > |
From: siddheshwar c. <sid...@gm...> - 2016-06-01 09:09:15
|
Dear All, I have finally understood how to add "Groups.txt". It has to be added inside the "gausssum2.2" folder which is generated on its own. It now recognizes the different groups added. But STILL a single DOS plot is popping up. Why is it not generating DOS for different groups? Am I missing something? Please help. Regards, On Wed, Jun 1, 2016 at 2:20 PM, siddheshwar chopra <sid...@gm...> wrote: > Dear All, > I am trying to plot PDOS for a sample. I am following the Gausssum3.0 > documentation for the same. I made a new file named "Groups.txt" inside the > Gausssum3.0 installation folder. > > But I am getting this error: > > Starting to analyse the molecular orbitals > Using old output folder > *Groups.txt not found* > > How do I confirm from which location Gausssum is searching for this file? > I even copied the same file inside the folder of the LOG file. Please help. > > Regards, > -- > *Dr. Siddheshwar chopra,* > > > *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* > *Amity University, Noida, India.* > > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* |
From: siddheshwar c. <sid...@gm...> - 2016-06-01 08:50:11
|
Dear All, I am trying to plot PDOS for a sample. I am following the Gausssum3.0 documentation for the same. I made a new file named "Groups.txt" inside the Gausssum3.0 installation folder. But I am getting this error: Starting to analyse the molecular orbitals Using old output folder *Groups.txt not found* How do I confirm from which location Gausssum is searching for this file? I even copied the same file inside the folder of the LOG file. Please help. Regards, -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* |
From: S. H. <sh...@ca...> - 2016-04-18 11:23:56
|
Hello, I experienced some problems with the calculation of the DOS and PDOS of a tianiumoxo alkoxide cluster (which also contains iodine). I used GaussSum before for the calculation of the DOS of the same cluster structures with chlorine and bromine and everything worked fine. Since I started calculation with iodine the DOS looks very strange and the DOS.txt file contains no numbers. I also tried different basis sets for the iodine atom as well as mixed basis sets (6-31g* for the other atoms and a smaller basis set for iodine) but still I was not able to calculate a reasonable DOS. Can you maybe help me with this problem? Many thanks, Schirin -- Schirin Hanf, MSc PhD Student - Wright group Department of Chemistry University of Cambridge |
From: Noel O'B. <bao...@gm...> - 2016-02-10 09:29:15
|
Are you using the latest version of GaussSum? What's the error message? Can you zip up the file and email it to me. - Noel On 9 February 2016 at 05:18, Max Ramirez <max...@gm...> wrote: > Dear List: > I'm writing to you because I dont really know. I'm using GaussSum to > generate an data file for IR Spectra. I first tried with files generated > with freq keyword only. > > The problem is now, because I used opt freq keywords, and the program gives > me an error. Should I chop the file in some way in order to read it? Or > should I run only with the opt keyword? I hope there is a workaround, > because the calculation takes several days to run, and I need the results > for the IR spectra ASAP. > > Please help me!! > > -- > Max Ramirez G. > |
From: Max R. <max...@gm...> - 2016-02-09 05:18:43
|
Dear List: I'm writing to you because I dont really know. I'm using GaussSum to generate an data file for IR Spectra. I first tried with files generated with freq keyword only. The problem is now, because I used opt freq keywords, and the program gives me an error. Should I chop the file in some way in order to read it? Or should I run only with the opt keyword? I hope there is a workaround, because the calculation takes several days to run, and I need the results for the IR spectra ASAP. Please help me!! -- Max Ramirez G. |
From: sai k. <kum...@gm...> - 2015-11-20 12:23:20
|
Thank you all for your valuable suggestions. Currently, i am trying to use Quantum Espresso codes to generate the DOS plot but the plots that i have got are not recommended for my system. On Fri, Nov 20, 2015 at 4:32 PM, Noel O'Boyle <bao...@gm...> wrote: > Quantum Espresso is not supported. > > On 9 October 2015 at 08:38, sai kumar <kum...@gm...> wrote: > > Dear Administrator, > > > > This is Sai Phani Kumar, Research Scholar of Chemical Engineering > > Department, IIT Kharagpur. > > I have installed Guass Sum 3.0 in ubuntu 12.04 operating system. > > I am trying to import Quantum Espresso log file into the Guass Sum in > order > > to generate the DOS plot, but it is showing invalid file. > > I request you to kindly suggest the possible way to open QE files for > > further processing to DOS. > > > > > > > > I look forward to hear from you soon. > > > > Kind Regards, > > Sai Phani Kumar, > > Research Scholar, > > Chemical Engineering Department, > > IIT Kharagpur. > > > > > > > > > > > > > > > > > > > > > ------------------------------------------------------------------------------ > > > > _______________________________________________ > > Gausssum-help mailing list > > Gau...@li... > > https://lists.sourceforge.net/lists/listinfo/gausssum-help > > > |
From: Noel O'B. <bao...@gm...> - 2015-11-20 11:02:13
|
Quantum Espresso is not supported. On 9 October 2015 at 08:38, sai kumar <kum...@gm...> wrote: > Dear Administrator, > > This is Sai Phani Kumar, Research Scholar of Chemical Engineering > Department, IIT Kharagpur. > I have installed Guass Sum 3.0 in ubuntu 12.04 operating system. > I am trying to import Quantum Espresso log file into the Guass Sum in order > to generate the DOS plot, but it is showing invalid file. > I request you to kindly suggest the possible way to open QE files for > further processing to DOS. > > > > I look forward to hear from you soon. > > Kind Regards, > Sai Phani Kumar, > Research Scholar, > Chemical Engineering Department, > IIT Kharagpur. > > > > > > > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help > |
From: Noel O'B. <bao...@gm...> - 2015-10-18 12:49:43
|
The information is in the docs, specifically http://gausssum.sourceforge.net/DocBook/ch07.html and http://gausssum.sourceforge.net/DocBook/ch06s02.html Let me know if this is not clear. Regards, - Noel On 17 October 2015 at 21:39, Manuel Felipe Vasquez Montoya <mfv...@un...> wrote: > Good Afternoon, > > I'm using your software to try to replicate an electron transfer article, In > the simulation, I successfully replicate the EDDM surfaces, but the percent > contribution per group, I didn't find how to do it. Could you explain me > how to export this group contributions in the EDDM maps? > > Regards, > > Manuel Felipe Vásquez Montoya > Universidad Nacional de Colombia > Sede Medellín > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Gausssum-help mailing list > Gau...@li... > https://lists.sourceforge.net/lists/listinfo/gausssum-help > |
From: Manuel F. V. M. <mfv...@un...> - 2015-10-17 21:41:42
|
From: Manuel F. V. M. <mfv...@un...> - 2015-10-17 21:05:50
|
Good Afternoon, I'm using your software to try to replicate an electron transfer article, In the simulation, I successfully replicate the EDDM surfaces, but the percent contribution per group, I didn't find how to do it. Could you explain me how to export this group contributions in the EDDM maps? Regards, Manuel Felipe Vásquez Montoya Universidad Nacional de Colombia Sede Medellín |
From: sai k. <kum...@gm...> - 2015-10-09 07:39:04
|
Dear Administrator, This is Sai Phani Kumar, Research Scholar of Chemical Engineering Department, IIT Kharagpur. I have installed Guass Sum 3.0 in ubuntu 12.04 operating system. I am trying to import Quantum Espresso log file into the Guass Sum in order to generate the DOS plot, but it is showing invalid file. I request you to kindly suggest the possible way to open QE files for further processing to DOS. I look forward to hear from you soon. Kind Regards, Sai Phani Kumar, Research Scholar, Chemical Engineering Department, IIT Kharagpur. |
From: Chandrasekaran K <kc...@ya...> - 2015-05-05 11:49:46
|
Cclib has problems parsing azm.out file in Gausssum cal. Thanks for yr quick reply. How can we clear this problem . The output is attached herewith. Reply PLEASE BY KCS Phd scholar |