Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).
Thank you very much Andy. Great advice.
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 7,054 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 1,529 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 8,496 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 1,001 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 9,194 4 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 9,769 4 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 5,487 1 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 5,941 3 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 1,900 1 View
Actually, how do I know how to choose those spectifications? Could it help to make the calculation faster. Thank you. Mathieu
06 July 2018 8,342 0 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
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
I have identified many solutions. I need suggestion from somebody with application experience of this topic to identify the most reliable and robust procedure.
21 July 2024 3,465 5 View
hi, I am doing a risk analysis of a cylindrical fuselage with windows. I have applied contact interactions between the different parts, and I have applied a unit value load to a reference point,...
20 July 2024 647 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
I am simulating interlocking / dry stacked masonry in Abaqus. I am using a friction coefficient of 0.6 for my model as it is stated in the previous research as well as in the base paper. The...
16 July 2024 5,047 0 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View
Fisher studied if there is an out-of-equilibrium process that rapidly converges to some equilibrium points. He claims that Hahn process has a Lyapounof function and therefore convergent to an...
15 July 2024 1,460 4 View
Dear All, I am trying to define the dispersion curves of a periodic unit cell in COMSOL Multiphysics with prescribed displacements. I am using two separate studies: - Study 1: Stationary, with...
13 July 2024 7,855 1 View