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| recent_changes [2026/05/14 14:31] – [Douglas-Kroll-Hess calculations] werner | recent_changes [2026/05/14 14:32] (current) – [Douglas-Kroll-Hess calculations] werner | ||
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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 variable DKHO, which then has preference. The DK Hamiltonian can be disabled by setting variable DKOLL=0. | + | 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 ==== | ||