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, full CI calculation.

$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
nosymm
Kratzer
# maxnu maxj ngausslag re         de
 10   0   50 1.40036324  0.365148     
$END

$XUANYUAN
#masspol
$END

$vgmfci
emethod
 mcscf  # scf mrci
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