Maksim Shundalau
m.shundalau@gmail.com
Best regards,
Maksim.
On Tue Nov 11 '14 2:09pm, Alex Granovsky wrote
----------------------------------------------
>Dear Maksim,
>>Then, in Molpro for MRCI level of theory I have the energies:
>>-52.338309 (4.00 A), -52.338409 (4.10 A) and -52.338304 (4.20 A) and
>>energy differences:
>>-0.000100 [E(4.10)-E(4.00)] and +0.000105 [E(4.20)-E(4.10)].
>>Thus, on passing from CASSCF to MRCI the energy decreases approximately 0.5 a.u. at each point, and minimum shifts from approximately 4.30 A to 4.00 A.
>This is only possible if Molpro includes 8 lowest occupied orbitals
>as double occupied inactive orbitals in the MRCI procedure.
>This means that these orbitals are *not* frozen and that the single
>and double excitations from these orbitals are allowed. This is
>something I asked you about earlier. Note there are no inactive
>orbitals in the SOCI procedure. With Firefly, the simplest way to
>include inactive double occupied orbitals is to use XMCQDPT2.
>Kind regards,
>Alex
>
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