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⇤ ← Revision 1 as of 2018-10-15 09:01:39
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Size: 612
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| Deletions are marked like this. | Additions are marked like this. |
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| The numerical difference, default is 1.D-3. | The numerical difference, default is 1.D-5. |
NumGrad
NumGrad is used to calculate numerical gradients. It can not linked with BDFOPT module now.
General keywords
RSTEP
- The numerical difference, default is 1.D-5.
SCF
- Calculate SCF numerical gradient.
MCSCF
- Calculate MCSCF numerical gradient.
XIANCI
- Calculate XIANCI methods numerical gradient.
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