[molpro-user] Phases of wavefunctions discontinuous
ametrop at yahoo.gr
Tue Apr 5 23:07:55 BST 2011
Dear molpro experts:
I try to do dipole transition moment calculations along a reaction path. In this type of calculation it is important that the signs of the phases of the wave-functions do not change from one point to another. Is there any provision in MOLPRO to ensure that the phases are all continuous at each succeeding point? If not how can one handle the abrupt sign changes that plague such calculations?
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