[molpro-user] Molpro-user Digest, Vol 24, Issue 7

[Jayashree]

I know that you can save the orbitals to some record of your choice, and
then load the matrix from the record using matrop command. It could go
something like-
{casscf;save,2140.2}
{matrop;load,name_of_matrix,orb,2140.2}
I am not sure about the ci vector alone. Hope this helps.


On Wed, Jul 14, 2010 at 6:00 AM, <molpro-user-request at molpro.net> wrote:

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>   1. variable for ci vector (Millard H. Alexander)
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> Message: 1
> Date: Tue, 13 Jul 2010 16:05:05 -0400
> 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>
> Message-ID: <9ECAAB8C-6636-4954-8FB7-E04F06BB9C08 at umd.edu>
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> 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?  or
> is there a way of using matrop to query the components of the ci vector?
>
> thanks
> ---
> millard alexander, distinguished university professor
> department of chemistry and biochemistry
>    institute for physical science and technology
> university of maryland, college park, maryland, 20742-2021, usa
> tel:  +1.301.405.1823   fax:  +1.301.314.9121
> website:   www2.chem.umd.edu/groups/alexander<
> http://www2.chem.umd.edu/groups/alexander/index.html>
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-- 
Jayashree
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