vgmfci
Contents
Vgmfci perform vibrational general mean field calculations for diatom molecule. The none-adabatic calculate is performed and nuclear wave function is expanded by eigen-fucntion of Kratzer potential.
General keywords
EMETHOD
Specify electron structure calculation method. Supported methods are SCF, MCSCF and MRCI. For MCSCF, molecular orbitals are not optimized in MCSCF level. However, the CAS-CI (complete active space CI) is performed as the full CI calculation.
Nstate
Number of states will be printed and analyzed.