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23.6 CPHF for gradients, expectation values and polarizabilities

The accuracy and other parameters of the CPHF calculations necessary to compute gradients and response properties can be modified using the CPHF directive:

CPHF, [THRMIN=thrmin], [THRMAX=thrmax], [MAXIT=maxit], [SHIFT=shift], [SAVE=record], [START=record], [DIIS=idiis], [DISM=idism]

THRMIN
CPHF convergence threshold (default 1.d-6). THRESH and ACCU are aliases for this.
THRMAX
initial CPHF convergence threshold in geometry optimizations. Once the geometry is converged to a certain accuarcy (depending on OPTCONV), the threshold is stepwise reduced to THRMIN.
The default is THRMAX=min(1.d-6,THRMIN*100); Values larger than 1.d-6 are ignored.
MAXIT
Maxmimum number of iterations (default 50).
SHIFT
Level shift for CPHF (default 0.1).
DIIS
First macroiteration in which DIIS is used (default 1)
DISM
First microiteration in which DIIS is used (default 1; in microiterations the core contribution is frozen).
SAVE
Record on which the CPHF solution can be saved for later restarts. The solution is saved automatically in geometry optimizations and frequency calculations.
START
Record from which initial guess is read. A starting guess is read automatically in geometry optimizations and frequency calculations.

In density-fitting MP2, only THRMIN is active, the rest of the options are handled automatically.



Next: 23.7 Density-fitting MP2 (DF-MP2, Up: 23 MØLLER PLESSET PERTURBATION Previous: 23.5 Polarizabilities and second-order   Contents   Index   PDF

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molpro@molpro.net 2016-02-08