Practical Advice for Quantum Chemistry Computations

Learn how to properly set up quantum chemistry computations and how to troubleshoot common problems

[rvraghvender]

I work mostly with glasses, and starting initial configuration randomly leads to the highly non-equilibrium description of the system. In most of the cases BFGS have hard time converging the geometry, so I run FPMD at high temperature with slightly lower convergence criteria and wait until energies converge. Doing so generally solves my problem.

[abdulwahid-qpuy]

Respected sir highly informative veiod

[prasantabandyopadhyay]

It is true for what you said about Vd W complexes. Please add more videos.

[haddouabdelghani]

Thank you very much, a very interesting topic.

[quantphobia]

Thank you, Dr. Sherrill, this is helpful

[afborro]

Hello, thank you for the videos. May I ask; The issue getting the wrong electrons (in a given irrep) does that also apply if you run without symmetry (or C1 lets say), is it a good way to double check ? Or am I missing something.

I've enjoyed PSI4 tremendously in the last year to check my answers. I have now written my measly ab -initio package as a result. Still going months later (after a 30 year hiatus ).

Rusty at the start, but things are beginning to flow once again, thanks to COVID, stuck at home, found something to do :D

How missed it. Now I am hooked on electronic structure theory. My background was in spectroscopy and rotation vibration theory originally (with Prof Ian Mills OBE) you may well have met once upon a time.

Now i understand why not many write their own integral code, the second derivatives were tough, but the most rewarding (analytically).

Not as fast as PSI4, but respectable ( I think MY NVIDIA card may come in handy to through some CUDA at it one day)

More cats please :)

[ClickChemist]

There's some evidence that diffuse functions are not (always) necessary for anions: doi: 10.1021/jp312755z