Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Thank you! Now it perfectly works!
Could you please clarify something for me?
When I open an fchk file in Multiwfn, the program indicates that the wavefunction is single-determinant, even though the calculation was performed in Gaussian using the keywords
“#p uccsd(full)/aug-cc-pvqz density=current pop=noab geom=connectivity” or
“#p ccsd(full)/aug-cc-pvqz density=current pop=no geom=connectivity”.
Does this mean that the effects of Coulomb correlation are not taken into account (occupancy of n-orbitals is not integer, N-representability (for 1-RDM) is satisfied)?
Furthermore, does it make any difference for Multiwfn whether “pop=no” or “pop=full” is specified when calculating properties that should reflect Coulomb correlation?
Thank you very much in advance for your response.
I would like to know the validity of the results of the electrostatic potential calculation when a pseudopotential basis (def2TZVP) is used for the analysis. The heavy atom is platinum or iodine. The file used for the calculation has the format fchk. The Multiwfn manual says that when the pseudopotential is used to calculate the electrostatic potential, Z is set to the number of electrons explicitly represented. However, it is not clear to me if the electrostatic potential is calculated correctly or if additional steps are needed. Perhaps a hand modification of the file is required, or perhaps such calculations are not expected at all in the case of the pseudopotential basis.
Thanks in advance for the clarification!
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