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Matter Modeling
Kevin Freddo's user avatar
Kevin Freddo's user avatar
Kevin Freddo's user avatar
Kevin Freddo
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Top posts
question
7
At what point in the Hartree-Fock formalism is the Fock operator introduced?
Apr 20
question
5
What do Negative Atomic Orbital Contributions in a Mulliken Population Analysis mean?
Jan 30
question
3
Advise in generating ESP surfaces from Gaussian .cube files using the IQmol software
Oct 20, 2023
question
3
How to choose the orientation of basis functions in a Gaussian calculation?
Aug 1, 2023
question
3
Advice on converging a restricted open-shell DFT (rob3lyp/LANL2DZ) single point Gaussian09 calculation for a triplet spin-state molecule?
Aug 2, 2023
question
3
How is the LUMO lower energy than the HOMO for triplet state restricted-open shell DFT calculation?
Aug 20, 2023
question
2
How much should you shift fragment energies to create an energy level diagram?
Sep 6, 2023
question
2
Help setting the input geometry into standard orientation for a single point g09 calculation
Aug 6, 2023
question
2
How to force which degenerate orbital is occupied during the HF optimization process on Gaussian09?
Aug 20
question
1
Is there a threshold for calling an interaction nonbonding on an OPDOS (overlap population density-of-states) plot? [closed]
Sep 13, 2023