1. Implementation of internal coordinate hessian target
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MAE : mean absolute error of MM vib. freq. to QM vib. freq. after rearrangement | Error of overlap matrix :|| Moverlap - I ||, Error of overlap matrix between QM and MM normal modes to identity matrix | |
|---|---|---|
Initial guess | 199.03 | 6.09 |
Vib. freq. targets | 166.35 (16.4 %) | 6.07 (0.3 %) |
Hessian targets | 127.10 (36.1 %) | 5.28 (13.3 %) |
(Values in the table are averages of the 10 targets, values in parentheses are percent decrease.)
target #004
Initial guess
Fitted to vibrational frequencies targets
Fitted to hessian targets (w/o normalization)
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hess_normalize_type | Description |
|---|---|
0 | No normalization. Same weight on each hessian element. |
1 | weight on each element= 1/ sum of squared QM Hessian elements for each element type |
2 | weight1 + additional factor of 100 for diagonal elements |
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https://docs.google.com/spreadsheets/d/1404nTyvLrO5GnuM8Mj7HDwJz4FQEXxDI_t3YZnCmfNI/
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