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19.6.3 Disabling the optimization

In addition to the ITERATIONS directive described above, some procedures can be be disabled more simply using the DONT directive. DONT,code

code may be

ORBITAL
Do initial CI but don't optimize orbitals.
WAVEFUNC
Do not optimize the orbitals and CI coefficients (i.e. do only wavefunction analysis, provided the orbitals and CI coefficients are supplied (see START card)).
WVFN
Alias for WAVEFUNC.
ANAL
Do no wavefunction analysis.


molpro@molpro.net 2017-12-12