Some general doubts

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5 years 3 months ago #439 by jluiscasalssainz
Dear Mihaly,

Thanks for all !!! Now it is "clear".

Best,
Jose Luis

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5 years 3 months ago #440 by jluiscasalssainz
Dear Mihaly,

Can it be posible to print determinantal expansions for single reference or multireference calculations ?

Best,
Jose Luis

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5 years 3 months ago #441 by kallay
Replied by kallay on topic Some general doubts
Dear Jose,
please use the tprint keyword, see manual.

Best regards,
Mihaly Kallay

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5 years 3 months ago #443 by jluiscasalssainz
Sorry I missed the part referred to CI.

a) I have some doubts when trying to interface the external code to MRCC when freezing orbitals. I have clear that, bielectronic integrals refer to only integrals over non core orbitals, last line with the four ceros correspond to nuclear repulsion + Hartree-Fock core energy, but for one electron integrals what means integrals over non core orbitals + core contributions (my doubt refer to this core contributions) ?

b) In case of a multireference calc, the core contributions refer to the CASCI/CASSCF calculation ?

c) I have some CASSCF orbitals for a metal for example a 12,12 in Cr2, then I want to do a MRCISDT and I want to include 3p in the CISDT treatment, it is this possible using the external interface?

Best,
Jose Luis

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5 years 3 months ago #444 by kallay
Replied by kallay on topic Some general doubts
Dear Jose,
a) You should add the 1/2 sum_i [(pq|ii)-(pi|iq)] term to the h_pq one-electron integrals, where i runs over the core orbitals.
b) The calculation of the core contribution is independent of the reference state.
c) You can define any active space for the MRCI using the active keyword.

Best regards,
Mihaly Kallay

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