[molpro-user] NBO with CC density
zorkzou at yahoo.com.cn
Tue Feb 9 16:47:59 GMT 2010
In the present version of Molpro, the highest level of electronic density for open-shell molecules is CI (or Full-CI for very small systems). I suggest you use SR- or MR-AQCC, which can be looked as CCSD approximately.
--- On Tue, 2/9/10, Jose A. Gamez <joseantonio.gamez at uam.es> wrote:
From: Jose A. Gamez <joseantonio.gamez at uam.es>
Subject: Re: [molpro-user] NBO with CC density
To: molpro-user at molpro.net
Date: Tuesday, February 9, 2010, 8:26 AM
Thank you for your replies, they've been quite helpful. However, I'm using
uccsd(t) calculations since I work with radicals, and if I understood
correctly, in MOLPRO i cannot save the density matrix of ump2, uccsd or
uccsd(t), am I right? Any suggestion to work around this problem?
Jose A. Gamez
Departamento de Química, C-13
Universidad Autonoma de Madrid
Cantoblanco, 28049-Madrid. Spain
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