I tried to install gaussian according to the gaussian guide
http://www.gaussian.com/g_tech/install/g09bin.pdf but I got as run this script in the gdv directory .
Please help to fix this .
I would like to find the impact factor of the above journal. The ISSN is 1687-563X. Please help to ensure it. Since I could not through a google search. Thank You/
31 December 2018 8,226 5 View
I try to run a MP2 calculation and I end up with the following, Error ENOSPC: The number of shared memory identifiers for the node has been reached. I ran exetyp=check and I used those values...
02 March 2017 1,843 8 View
I would like to know the error of the attached input file to be run on GAMESS. Thank You,
09 October 2016 6,687 0 View
I want to know why TDDFT excitation calculations are orthogonal in electronic excitation calculations. Is it a disadvantages ...?
06 July 2016 7,128 2 View
How to use HF and RHF depending on the application for energy minimization using quantum chemistry software. Thank You.
05 June 2016 6,817 2 View
I ran a TDDFT calculation but I met this error after DONE WITH TD-DFT EXCITATION ENERGIES .Please help to resolve this error.I attached the output file as well. Thank You.
02 March 2016 8,128 0 View
gcc -ansi -Wall -Wstrict-prototypes -O2 -m486 -DSTERICHOME=~/Downloads/steric/steric -c stermain.cgcc: error: unrecognized command line option ‘-m486’make: *** [stermain.o] Error 1 I got this...
02 March 2016 1,146 2 View
I would like to know the relationship between oscillator strength and the lambda diagnostic since those two factors do not behave as the same for a possible excitation . Thank you.
02 March 2016 1,328 2 View
I want to calculate excitation electron population using gamess .I used AIMPAC key word I could not find .wfn file . Then I used tdprp as well now I have .dat file . Can I use that file to make a...
02 March 2016 9,995 10 View
I would like to know how to calculate the volume of a molecule using Argus lab (preferred) or any other free ware.Please help with the descriptive steps. Thank You.
01 February 2016 5,619 2 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...
04 August 2024 6,033 0 View
For a grid connected BESS (lets say 100 MW/200 MWh system, LFP battery), if we charge the BESS in such a way that whenever we can access power from the solar that will charge the BESS. Hence it...
01 August 2024 9,903 7 View
I need to Postfix mice brains. I slice the brains using microtome at 40 microns. These are Postnatal days 7, 11, 14, and 21. I am using half the brain for other analysis, so I need to fresh freeze...
31 July 2024 1,123 4 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...
30 July 2024 2,744 1 View
When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!
29 July 2024 488 0 View
I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...
29 July 2024 9,572 3 View
Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...
28 July 2024 6,553 1 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View