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Top Questions
10
votes
How can I specify different theory levels for different atoms in Gaussian?
gaussian
geometry-optimization
asked Jul 4, 2023 at 21:25
mattermodeling.stackexchange.com
7
votes
Do ORCA input files allow for multi-line comments or different comment syntaxes?
orca
asked Oct 9, 2023 at 11:33
mattermodeling.stackexchange.com
5
votes
How to pre-optimize metal-organic complexes in RDKit using UFF?
geometry-optimization
forcefields
rdkit
avogadro
metals
asked Nov 2, 2023 at 11:17
mattermodeling.stackexchange.com
5
votes
Reintegrate calculation results from ORCA using finer grid?
orca
integrals
asked Nov 21, 2023 at 15:31
mattermodeling.stackexchange.com
5
votes
ORCA crashes because of RI approximation?
geometry-optimization
orca
asked Sep 26, 2023 at 16:06
mattermodeling.stackexchange.com
Top Answers
5
How do i change keybinding in sublime text 3
stackoverflow.com