Matter Modeling
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jxzou's user avatar
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jxzou
  • Member for 1 year, 8 months
  • Last seen this week
  • China
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Developer of MOKIT (https://gitlab.com/jxzou/mokit)

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Top posts
All Questions Answers
Score Newest
answer
9
Basis Set to analyze a molecule that involves silver
Aug 28, 2022
answer
7
Choosing an active space for CASSCF using Molpro
Aug 11
answer
6
Advice on converging a restricted open-shell DFT (rob3lyp/LANL2DZ) single point Gaussian09 calculation for a triplet spin-state molecule?
Aug 2
answer
6
How to freeze molecular orbitals in GAMESS-US?
Jul 20, 2022
answer
6
How to add different basis sets to different atoms in a calculation (Gaussian 16) when freezing certain atoms?
Aug 25, 2022
answer
5
How to run SCRF in Gaussian with extra basis?
Jul 4, 2022
answer
4
Comparison between the ordering of Molecular Orbital coefficients between Gaussian and PySCF
Sep 1
answer
2
How is the LUMO lower energy than the HOMO for triplet state restricted-open shell DFT calculation?
Aug 21
answer
2
Is it possible to plot the pDOS or visualize the molecular orbitals from GAMESS outputs?
Aug 2

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