Actually, how do I know how to choose those spectifications? Could it help to make the calculation faster.
Thank you.
Mathieu
I would like to build my computer from the beginning, part by part, in the purpose of DFT calculations and computational chemistry. I never did that and I'm kind of a noob in computer science. So...
03 April 2019 6,641 4 View
Hi, for my statistical mechanics class, I had to calculate all the thermochemistry datas by myself and try to see I if get to the same results as Gaussian. Everything is good except for the zero...
03 April 2019 1,380 6 View
A few of my TS and ground state optimizations were not completed in the requested time. So I had to restart the jobs. I just put "# restart" in the line0 and nothing else. The optimizations...
02 March 2019 8,353 3 View
I mean how can I tell gaussian that there is only coulombic interaction between two molecules, for instance like in the Cu(MeCN)2 PF6 complexe?
07 August 2018 883 4 View
I have this writtin in my output and it just stuck there for a very long time, than it just stop the calculation by itself : ********** The electronic state of the initial guess is 1-A....
07 August 2018 9,077 4 View
Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).
07 August 2018 4,377 1 View
Could somebody emplain me why this message occur and what to do to solve it? ***** Tors failed for dihedral 24 - 22 - 25 - 26 Tors failed for dihedral 24 - 22 - 25 - 27...
06 July 2018 8,418 4 View
I'm doing calculation for a Cu complexe. I previously did a optimization with PM6 before doing it with a higher theory level. After two days of running calculation, gaussian came out with this...
06 July 2018 5,841 3 View
Hi, I tried to start an optimization with a higher level of theory. To do so I though that I could be able to use the checkpoint file from my last optimization by using the option gem=allcheck. I...
06 July 2018 5,303 1 View
Gaussian send me a synthax error message when I use this input : ******************** # opt=modredundant M06 geom=connectivity def2tzvpp ******************** Thank you. Mathieu
06 July 2018 1,793 1 View
The size of data generated by Ethovision is huge. Having NAS system for data storage seems to be a good option, I am wondering whether Ethovision can directly store the data to the NAS system...
27 February 2021 6,350 2 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
17 February 2021 9,082 3 View
I have given Elastic and Superelastic material properties, but I think we need to provide the damage parameters also. Please help me here.
16 February 2021 8,694 1 View
Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...
15 February 2021 8,264 3 View
Support vector machine
09 February 2021 6,405 3 View
DFT - gaussviev - gaussian09W - HOMO - LUMO
08 February 2021 6,012 5 View
Hello everyone, In my study, I asked participants to write 3 different memories. After collecting data, 2 raters coded these memories. Now I have 3 columns for the first rater and 3 columns for...
06 February 2021 7,463 8 View
I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...
05 February 2021 9,707 4 View
Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...
05 February 2021 8,721 3 View