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<body class='hmmessage'><div dir='ltr'>Dear Molpro users and developers,<br><br>Dear Werner<br><br>Thanks for the quick response. I realize MOLPRO stores solutions of the CPHF equations whenever a relaxed CC properties calculation is requested as in:<br><br>{ccsd<br> core, 0<br> expec, relaxed, dm<br>}<br><br>Indeed, the output file reports:<br><br>Solve a set of linear equations for Lambda...<br>Saving Lambda vector on record 4499.8<br><br>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? <br><br>Best regards<br><br>Rodrigo<br><br><br><div>> Date: Wed, 30 Apr 2014 13:28:29 +0200<br>> From: gyorffy@theochem.uni-stuttgart.de<br>> To: molpro-user@molpro.net<br>> Subject: Re: [molpro-user] Lagrangian multipliers in CC code<br>> <br>> Dear Rodrigo,<br>> <br>> Analytical energy gradients are currently available for various coupled <br>> cluster (CC) methods in Molpro: QCISD, QCISD(T), CCD, and CCSD. One can <br>> print solutions of the CP-HF equations, relaxed- and nonrelaxed density <br>> matrices by using the MATROP card (see details in the manual). Solutions <br>> of the CP-HF equations are stored automatically. Density matrices can be <br>> stored by using the DM card (see details in the manual).<br>> <br>> Some options may only work by using a recent update to the current <br>> version of Molpro ( See details on <br>> https://www.molpro.net/download/index.php?version=2012.1 ).<br>> <br>> Regards,<br>> <br>> Werner.<br>> <br>> On 04/27/2014 07:52 PM, ro cha wrote:<br>> > Dear Molpro developers and users,<br>> ><br>> > I need to extract the Lagrangian multipliers of the CC code to further<br>> > post-process the relaxed densities using a back-end program developed in<br>> > our research group. However, I have not found any reference in the<br>> > user's manual on this regard. Does anyone know how to get MOLPRO to<br>> > print out the lagrangian multipliers?<br>> ><br>> > Thanks in advance.<br>> ><br>> > Rodrigo Chávez Calvillo<br>> > Facultad de Química, UNAM<br>> ><br>> ><br>> > _______________________________________________<br>> > Molpro-user mailing list<br>> > Molpro-user@molpro.net<br>> > http://www.molpro.net/mailman/listinfo/molpro-user<br>> ><br>> _______________________________________________<br>> Molpro-user mailing list<br>> Molpro-user@molpro.net<br>> http://www.molpro.net/mailman/listinfo/molpro-user<br></div> </div></body>
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