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Matter Modeling
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lex2763
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Top posts
question
7
How is the zero energy defined for molecular orbitals?
Nov 21, 2022
answer
6
Effect of System Configuration on MD simulation results
Dec 30, 2022
answer
5
How can I change the mass of an electron in the hamiltonian on a PySCF calculation?
Nov 10, 2022
answer
4
Self-interaction in density functional approximations for many-electron systems
Jan 4
answer
3
Why is electron correlation called the "chemical glue"?
Jan 25
answer
1
Why Kohn-Sham equations are regarded as single-particle equations?
Aug 18, 2022
answer
1
How can I get the projected density of states within the Green's function method?
Sep 23, 2022
answer
1
Can I freeze f functions from a TZ basis set during MP2 (but not during H-F) to speed up calculations?
Nov 6, 2022