[molpro-user] Molpro energy variables

[Pfeifle, Mark Claudius Gerhard]

Cayo, 
Have you added the " singles correction         for state  1" to the cluster-corrected energies listed in the log file? 
After that, they should be identical to the saved variables. 
Best regards, 
Mark

-----Original Message-----
Date: Thu, 05 Oct 2017 21:19:30 +0000
From: Cayo Emilio <cayoquimica at gmail.com>
To: "molpro-user at molpro.net" <molpro-user at molpro.net>
Subject: [molpro-user] Molpro energy variables
Content-Type: text/plain; charset="utf-8"

Dear MOLPRO users and developers,
When saving the MRCI-F12 energies into variables, the one with the Davidson correction is not the one given automatically in the output (neither the fixed, relaxed or the rotated correction).

For instance, consider the input:

basis=vqz-f12
nosym
r=2.33480912 bohr
geometry={C1,
                  N1,C1,r}
{multi;wf,13,1,1}
{mrci-f12;wf,13,1,1}
E0=energd0
E1=energd1
E2=energd2
E=energd

And the output is:
 Reference energy                     -92.31349173 <(92)%203134-9173>
 ...
 !CI-F12 STATE 1.1 Energy             -92.548624174407
...
 Cluster corrected energies           -92.56542331 <(92)%205654-2331>
(Davidson,
fixed reference)
 Cluster corrected energies           -92.56526146 <(92)%205652-6146>
(Davidson,
relaxed reference)
...
 SETTING E0             =       -92.56531799 <(92)%205653-1799>  AU

 SETTING E1             =       -92.56547984 <(92)%205654-7984>  AU

 SETTING E2             =       -92.56547984 <(92)%205654-7984>  AU

 SETTING E              =       -92.56531799 <(92)%205653-1799>  AU

Which energy is the variable energd0, energd1 and energd2 actually saving?
I am using the 2012.1 version.
Thanks in advance for any help,

Cayo Goncalves