[molpro-user] variable for ci vector
will_glover at yahoo.com
Wed Jul 14 23:52:48 BST 2010
Hi,It's not currently possible. See: http://www.molpro.net/pipermail/molpro-user/2008-October/002683.html
I resort to using scripts to read in CI vectors from the molpro output.
Regards,-- Will GloverPostdoctoral scholar, Stanford University --- On Tue, 7/13/10, Millard H. Alexander <mha at umd.edu> wrote:
From: Millard H. Alexander <mha at umd.edu>
Subject: [molpro-user] variable for ci vector
To: "molpro-user at molpro.net" <molpro-user at molpro.net>
Date: Tuesday, July 13, 2010, 1:05 PM
is there a way of saving as a variable the ci vectors (or the largest components of the ci vector) after a casscf (multi) calculation? oris there a way of using matrop to query the components of the ci vector?
---millard alexander, distinguished university professordepartment of chemistry and biochemistry institute for physical science and technologyuniversity of maryland, college park, maryland, 20742-2021, usatel: +1.301.405.1823 fax: +1.301.314.9121website: www2.chem.umd.edu/groups/alexander
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