Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess¶
Code author: Justin M. Turney
Section author: Justin M. Turney
Module: DKH
Input¶
For all electron calculations one can use the Douglas-Kroll-Hess (DKH) Hamiltonian to take into account scalar relativistic effects.
Minimal input for DKH single-point computation looks like this:
molecule {
Mg
}
set basis aug-cc-pvdz-dk
set relativistic dkh
energy('scf')
By default a 2nd-order DKH calculation is performed. To change the default order use the DKH_ORDER option. The version of the code found in Psi4 is capable of up to 4th-order DKH calculations.
Keywords¶
RELATIVISTIC¶
Relativistic Hamiltonian type
- Type: string
- Possible Values: NO, X2C
- Default: NO
Reference¶
When using this code please make reference to the appropriate following paper:
- “The Generalized Douglas-Kroll Transformation,” A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002). (doi: 10.1063/1.1515314)