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Hello: |
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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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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.