[molpro-user] LQuant - general enquiry

Timothy Wright Tim.Wright at nottingham.ac.uk
Fri Oct 16 10:32:52 BST 2015

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,
Phone: +44 115 8467076

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