New answers tagged molecular-modeling
2
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Specify Molecular Visualization Dimension
I was digging through the CDK code and found the solution. The following worked.
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8
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Inconsistencies in a famous point group table
After hours of conversation with three participants including me, I can make the following conclusions.
Answer to the question
It's likely an unintentional "error" in the publication. In ...
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3
votes
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Does the relaxed density (and therefore the relaxed orbitals) depend on the final energy in OO-DHDF+D calculations?
The DFT-D family of corrections, including DFT-D2, DFT-D3 and DFT-D4, are energy corrections that depend on the atomic coordinates but not the wavefunction. (The DFT-D4 energy does depend on atomic ...
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