vgmfci

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.

Examples

A vgmfci calculation for H2.

$COMPASS Title

• H2 Molecule test run, 3-21G

Basis

• cc-pvdz

Geometry

• H 0.000 0.000 0.70018162 H 0.000 0.000 -0.70018162 X 0.000 0.000 0.80018162 X 0.000 0.000 -0.80018162 X 0.000 0.000 0.60018162 X 0.000 0.000 -0.60018162

End geometry Check Unit

• Bohr

#Group # C(1) nosymm Kratzer # maxnu maxj ngausslag re de

• 10 0 50 1.40036324 0.365148 # 0.365148 # 1.3717407864027926 0.3576502352485141 #

$END

$XUANYUAN #masspol $END

$vgmfci emethod

• mcscf

maxiter

• 1

Nstate

• 20

$end

$SCF RHF checklinear tollin

• 1.d-6

$END

$MCSCF close

• 0

actele

• 2

spin

• 1

roots

• 1 40

CASCI mcvgmfci #diagcimat $END