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| NumGrad is used to calculate numerical gradients. It can not linked with BDFOPT module now. | NumGrad is used to calculate numerical gradients. It can be combined with BDFOPT module so as to perform geometry optimizations based on numeric gradients: simply write the $numgrad block after the $bdfopt block, followed by the modules needed in computing the energy. Note that translational invariance and the point group symmetry of the molecule are fully exploited to bring down the number of necessary displacements. Rotational invariance is not yet made use of, however. |
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| === IPRT === {{{#!wiki Print level. }}} |
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| === NOTRANSINVAR === {{{#!wiki Do not exploit translational invariance. }}} |
NumGrad
Contents
NumGrad is used to calculate numerical gradients. It can be combined with BDFOPT module so as to perform geometry optimizations based on numeric gradients: simply write the $numgrad block after the $bdfopt block, followed by the modules needed in computing the energy. Note that translational invariance and the point group symmetry of the molecule are fully exploited to bring down the number of necessary displacements. Rotational invariance is not yet made use of, however.
General keywords
IPRT
- Print level.
RSTEP
- The numerical difference, default is 5.D-3.
SCF
- Calculate SCF numerical gradient.
MCSCF
- Calculate MCSCF numerical gradient.
XIANCI
- Calculate XIANCI methods numerical gradient.
NOTRANSINVAR
- Do not exploit translational invariance.
}}}