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| recent_changes [2026/05/14 14:28] – [Basis set library] werner | 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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| ==== 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 ==== | ||