15 Questions 10 Answers 0 Followers
Questions related from Mathieu Morency
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...
04 April 2019 6,988 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...
04 April 2019 1,472 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...
03 March 2019 8,463 3 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....
08 August 2018 9,168 4 View
Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).
08 August 2018 4,452 1 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?
08 August 2018 975 4 View
Wich software do you use to construct energy diagram to show a mechanism pathway as we see in scientific papers like in a JACS or JOCS or else? It is to publish my results as well, I just started...
07 July 2018 3,081 0 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...
07 July 2018 5,445 1 View
Gaussian send me a synthax error message when I use this input : ******************** # opt=modredundant M06 geom=connectivity def2tzvpp ******************** Thank you. Mathieu
07 July 2018 1,873 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...
07 July 2018 9,558 4 View
I'm wondering what are those specifications that gaussview put right after my atoms coordinate in the input of the calculation? Is it redundant coordinates? It doesn't seem it is. You can see what...
07 July 2018 1,092 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...
07 July 2018 5,919 3 View
Actually, how do I know how to choose those spectifications? Could it help to make the calculation faster. Thank you. Mathieu
07 July 2018 8,311 0 View
I started a job on gaussian to find the TS of the Cu oxidative addition. It takes a lot of time and I'm not even sure I will get to it. I would like to know if somebody have a general effective...
06 June 2018 9,140 5 View
I would like to fine a proper level of theory for chemical systems composed of thioalkyne moiety. My strategy is to perform several optimization and frequency calculations with different level of...
01 January 1970 7,690 1 View
