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B..4.2 Explicitly correlated calculations

Due to new findings, the default behavior of the F12 programs was changed in the following points:

  1. For open-shell systems the default wave function ansatz for was modified. This affects RMP2-F12 and open-shell CCSD-F12 calculations. The new default generally improves open-shell treatments and leads to more consistent behavior. The previous behavior can be restored by

    explicit,extgen=0

    (for more details see manual).

  2. The procedure for the construction of complementary auxiliary basis sets (CABS) and the thresholds were changed. This affects all non-local F12 calculations. The previous behavior can be restored by

    explicit,ortho_cabs=0,thrcabs=1-7,thrcabs_rel=1e-8

  3. In numeric frequency calculations, the freezing of auxiliary basis sets was improved. This can affect calculations where many redundant functions are deleted.

  4. Pair energies for the explicitly correlated methods can be printed using

    print,pairs

    If inner-shell orbitals are correlated, the cc, cv, and vv contributions to the correlation energies are also printed.



Next: B..4.3 Improvements to the Up: B..4 New features of Previous: B..4.1 Basis set updates   Contents   Index   PDF

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molpro@molpro.net 2018-07-22