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How to repeat a vibrational analysis without repeating the SCF?
Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
I want to repeat a HESSIAN run but only change one atomic mass. Hence I do not need a new wavefunction calculation, it should be sufficient to read the $HESS group and the $DIPDR group with RDHESS=.T. in $FORCE, and the $MASS group. However, SCFTYP=NONE produces an error message. Is there a way to suppress repeating the SCF?Is the $HESS group already mass-weighted? It seems to me that this is the true cartesian second derivatives, i.e. it should be correct even if isotope substitution lowers the symmetry?
best regards,
Bernhard
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Mon Dec 25 '17 5:21pm
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