[molpro-user] Lagrangian multipliers in CC code

[ro cha]

Dear Molpro users and developers,

Dear Werner

Thanks for the quick response. I realize MOLPRO stores solutions of the CPHF equations whenever a relaxed CC properties calculation is requested as in:

{ccsd
      core, 0
      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? 

Best regards

Rodrigo


> 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 ).
> 
> Regards,
> 
> Werner.
> 
> 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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