[molpro-user] LQuant - general enquiry

[Timothy Wright]

To clarify, I did use the comma as per Jacek’s examples below. That is not that problem.
The active space is correct – I can see this from the fact that convergence to the correct states occurs judged by both the energy and natural orbitals.
To reiterate, without lquant, convergence occurs to the correct states, but with the corresponding lquant added, convergence does not occur (or even start in one example).
Thanks.

From: Jacek Antoni Klos [mailto:jklos at umd.edu]
Sent: 16 October 2015 13:26
To: Timothy Wright
Cc: Molpro-user at molpro.net list
Subject: Re: [molpro-user] LQuant - general enquiry

Dear  Tim,

I assume from your email that you've used that keyword verbatim as you write, lquant=0. I use  the lquant option with slightly different syntax, for example like this:

{multi;wf,9,1,1;state,3;lquant,0,2,0;wf,9,2,1;state,2;lquant,1,1;wf,9,3,1;state,2;lquant,1,1;wf,9,4,1;state,2;lquant,0,2;wf,9,2,3;lquant,1;wf,9,3,3;lquant,1;wf,9,4,3;lquant,0;maxit,40;expec2,lzz;}

Please try to use lquant with a comma and then the list of demanded projection quantum numbers for each state in given symmetry. If you used similar syntax as me, then maybe your active space is wrong, or try to start from some other rhf guess?

Hope that helps
Jacek

On Oct 16, 2015, at 5:32 AM, Timothy Wright <Tim.Wright at nottingham.ac.uk<mailto:Tim.Wright at nottingham.ac.uk>> wrote:

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.

Tim

________________
Prof. T. G. Wright,
School of Chemistry,
University of Nottingham,
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UK
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