18.3 Wave function Ansätze

The so called ”ansatz” determines the definition of the explicitly correlated wave function. This is to be distinguished from the various approximations that can be used to approximate the Hamiltonian matrix elements. For details see J. Chem. Phys. 126, 164102 (2007). In MOLPRO the following wave function ansätze can be used (specified using option ansatz) on the command line, even though the defaults it is recommended to use the defaults:



Subsections

molpro@molpro.net 2018-09-21