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 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
Here is my input and the structure optimized (without convergence for the maximum and RMS displacement).
07 August 2018 4,480 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 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
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
Please, what is the memory consumption of the Matlab function quad tree decomposition procedure [S = qtdecomp(I)] with respect to the input set I?
27 July 2024 5,455 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
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
I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...
11 July 2024 2,498 1 View
I am attempting to culture tissue resident T cells (TRM) derived from fresh intestinal tissue for up to six days. I am finding that the viability of the T cells is low at D0, and a very small...
08 July 2024 4,887 2 View
I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...
08 July 2024 7,551 1 View
What do you know about color memory? There is no red color in this image.. Your brain fills in the red color. The image is made entirely of light blue, black, and white. Zoom in on the image and...
04 July 2024 756 1 View