CPCM-X and hess?
#1038
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Hello: |
Answered by
TyBalduf
Feb 2, 2025
Replies: 1 comment
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CPCM-X actually has neither 1st nor 2nd derivatives implemented yet. In principle, numerical derivatives could be added (even the gas phase Hessian is computed numerically), but this would likely be pretty inefficient prior to analytic 1st derivatives being implemented. |
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Answer selected by
metma99
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CPCM-X actually has neither 1st nor 2nd derivatives implemented yet. In principle, numerical derivatives could be added (even the gas phase Hessian is computed numerically), but this would likely be pretty inefficient prior to analytic 1st derivatives being implemented.