Next: 5.3.1 Closed-shell Hartree-Fock calculations Up: 5 How to prepare Previous: 5.2 Basis set specification


5.3 Method and wavefunction specification

After defining the geometry and basis set (in any order) one has to specify the methods to be used. This is simply done by keywords, which are normally the same as the usual abbreviations for the methods. In most cases, the first step is a Hartree-Fock calculation, in which the molecular orbitals to be used in subsequent electron correlation treatments are optimized.



Subsections

molpro@molpro.net
Oct 10, 2007