[molpro-user] Lagrangian multipliers in CC code

Werner Győrffy gyorffy at theochem.uni-stuttgart.de
Wed Apr 30 12:28:29 BST 2014

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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