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| recent_changes [2026/05/05 15:55] – [Basis set library] doll | recent_changes [2026/05/14 14:32] (current) – [Douglas-Kroll-Hess calculations] werner | ||
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| ==== Fitting basis sets ==== | ==== Fitting basis sets ==== | ||
| - | If density fitting (DF) basis sets or resolution of the identity (RI) basis sets for F12 calculations are defined in a basis set block, and the set names correspond to the contexts, these sets are now used automatically in the programs where needed. This concerns sets named JKFIT, MP2FIT, OPTRI, and CABS. | + | If density fitting (DF) basis sets or resolution of the identity (RI) basis sets for F12 calculations are defined in a basis set block, and the set names correspond to the contexts, these sets are now used automatically in the programs where needed. This concerns sets named JFIT, JKFIT, MP2FIT, |
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| def2-SVP-JKFIT basis sets are now the same ones as in Turbomole. In earlier Molpro versions, the highest angular momentum had been omitted, but this could lead to large errors. def2-ASVP-JKFIT (def2-SVP-JKFIT as in Turbomole plus a diffuse exponent for each angular momentum) has been adjusted analogously. | def2-SVP-JKFIT basis sets are now the same ones as in Turbomole. In earlier Molpro versions, the highest angular momentum had been omitted, but this could lead to large errors. def2-ASVP-JKFIT (def2-SVP-JKFIT as in Turbomole plus a diffuse exponent for each angular momentum) has been adjusted analogously. | ||
| + | Some basis sets for the atomic density guess in HF/KS have been improved. | ||
| ==== Douglas-Kroll-Hess calculations ==== | ==== Douglas-Kroll-Hess calculations ==== | ||
| - | DK is now activated automatically if a -DK, DK3, or -X2C basis set is given. In this case the same basis type must be used for all atoms, otherwise an error occurs. By default, DKHO=2 is set for -DK basis sets, DKHO=3 for -DK3 basis sets, and DKHO=101 for -X2C basis sets. These settings can be overwritten by setting | + | DK is now activated automatically if a -DK, -DK3, or -X2C basis set is given. In this case the same basis type must be used for all atoms, otherwise an error occurs. By default, DKHO=2 is set for -DK basis sets, DKHO=3 for -DK3 basis sets, and DKHO=101 for -X2C basis sets. These settings can be overwritten by setting variable DKHO, which then has preference. The DK Hamiltonian can be disabled by setting variable DKOLL=0. |
| ==== Intermolecular interactions ==== | ==== Intermolecular interactions ==== | ||