[molpro-user] Molpro energy variables at MRCI-F12

[Cayo Emilio]

Dear MOLPRO users and developers,
I am computing MRCI-F12 energies and get lost regarding the energies
variables.
When I make a calculation at the F12 level and asks for the energy with the
Davidson correction it gives me an energy that is neither the fixed,
relaxed or the rotated correction.

For instance there is an example of what I tried.

My input:
memory,200,m
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
 ...
 !CI-F12 STATE 1.1 Energy             -92.548624174407
...
 Cluster corrected energies           -92.56542331 (Davidson, fixed
reference)
 Cluster corrected energies           -92.56526146 (Davidson, relaxed
reference)
...
 SETTING E0             =       -92.56531799  AU

 SETTING E1             =       -92.56547984  AU

 SETTING E2             =       -92.56547984  AU

 SETTING E              =       -92.56531799  AU

I don't know which energy it is setting for any of the energd. In simple
MRCI the energies are consistent with the manual. I am using the 2012.1
version.
Thanks in advance for any help

Cayo Goncalves
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