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by permeakra
09 Aug 2020, 15:34
Forum: Running Dalton
Topic: vib analysis + mp2 + optimize: beginners questions.
Replies: 2
Views: 1670

vib analysis + mp2 + optimize: beginners questions.

I can trivially optimize with MP2 **DALTON INPUT .OPTIMIZE **INTEGRAL .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INPUT .MP2 **END OF DALTON INPUT And I can do vibration analysis **DALTON INPUT .NMDDRV **NMDDRV .DORDR 2 0 .HARMONIC **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC IN...