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B..3.3 Change of defaults in explicitly correlated methods

For explicitly correlated F12 calculations that use the VnZ-F12 orbital basis sets (OBS), it is now the default to use the corresponding VnZ-F12/OPTRI basis sets to construct the complementary auxiliary orbital basis (CABS). In case that CABS is not used (e.g., in LMP2-F12), the OBS and OPTRI sets are merged automatically. This yields exactly the same results as would be obtained with the CABS approach. In order to use the default RI sets of 2009.1, please specify option RI_BASIS=JKFIT on the command line, or

explicit,ri_basis=jkfit

For compatibility reasons, it is still the default to use the JKFIT sets as RI basis for the AVnZ orbital basis sets. In order to use the corresponding OPTRI sets (where available) please specify option RI_BASIS=OPTRI.



molpro@molpro.net 2018-04-20