New answers tagged basis-sets
4
votes
Kill or let be: Is this calculation stuck or just very slow?
"I don't know if the calculation is just stuck and wasting compute resources, or if it is actually still working."
When that happens, I log into the compute node and run the ...
- 33.1k
3
votes
Explicit form of Hartree Fock analytic gradient with contracted GTOs? With or without density fitting
Molecular Electronic-Structure Theory, by Helgaker et al., is an extremely comprehensive textbook reference for electronic structure on finite systems. I take the following from Section 10.8.3 (pp. ...
- 171
0
votes
Explicit form of Hartree Fock analytic gradient with contracted GTOs? With or without density fitting
If you want to use Mathematica, simply write down the expression for the total energy and take the derivative with respect to the nuclear coordinates.
The explicit form of the expressions can be found ...
- 17.6k
Top 50 recent answers are included