[molpro-user] Lagrangian multipliers in CC code
crystalinflame at hotmail.com
Fri May 9 00:49:55 BST 2014
Dear Molpro users and developers,
Thanks for the quick response. I realize MOLPRO stores solutions of the CPHF equations whenever a relaxed CC properties calculation is requested as in:
expec, relaxed, dm
Indeed, the output file reports:
Solve a set of linear equations for Lambda...
Saving Lambda vector on record 4499.8
However, I haven't been able to access this record successfully using the MATROP directive. Do you know how to actually print the contents of this binary record in the output file?
> Date: Wed, 30 Apr 2014 13:28:29 +0200
> From: gyorffy at theochem.uni-stuttgart.de
> To: molpro-user at molpro.net
> Subject: Re: [molpro-user] Lagrangian multipliers in CC code
> Dear Rodrigo,
> Analytical energy gradients are currently available for various coupled
> cluster (CC) methods in Molpro: QCISD, QCISD(T), CCD, and CCSD. One can
> print solutions of the CP-HF equations, relaxed- and nonrelaxed density
> matrices by using the MATROP card (see details in the manual). Solutions
> of the CP-HF equations are stored automatically. Density matrices can be
> stored by using the DM card (see details in the manual).
> Some options may only work by using a recent update to the current
> version of Molpro ( See details on
> https://www.molpro.net/download/index.php?version=2012.1 ).
> On 04/27/2014 07:52 PM, ro cha wrote:
> > Dear Molpro developers and users,
> > I need to extract the Lagrangian multipliers of the CC code to further
> > post-process the relaxed densities using a back-end program developed in
> > our research group. However, I have not found any reference in the
> > user's manual on this regard. Does anyone know how to get MOLPRO to
> > print out the lagrangian multipliers?
> > Thanks in advance.
> > Rodrigo Chávez Calvillo
> > Facultad de Química, UNAM
> > _______________________________________________
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> > Molpro-user at molpro.net
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