[molpro-user] LQuant - general enquiry
werner at theochem.uni-stuttgart.de
Fri Oct 16 18:35:48 BST 2015
testjob o2_vdz.test shows an example how this works, as well as example bh_mrci_sigma_delta.com (as you found).
LQUANT only works for linear molecules, and they should be oriented along the z-axis. If you have an example that fails, I can take a look.
Without an input or output it’s hard to tell.
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-
Am 16.10.2015 um 11:32 schrieb Timothy Wright <tim.wright at nottingham.ac.uk>:
> I would be interested to hear if anyone has any hints to using the LQUANT option in multi. Since the absence of LQUANT gave sigma states only, I wanted to force convergence to the DELTA states also; however, this immediately resulted in failure. After many attempts, I eventually tried running a closed-shell calculation with and without LQUANT; with LQUANT =0 there was an immediate failure “WARNING: exit with wrong ci vector!!”, while its absence led to success. Are there particular demands in using LQUANT that I should be aware of?
> Incidentally, when using an example on BH trawled from the web, this ran successfully giving the expected sigma and delta states.
> Any insight would be welcome.
> Prof. T. G. Wright,
> School of Chemistry,
> University of Nottingham,
> University Park,
> NG9 3DN
> Phone: +44 115 8467076
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