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#format wiki
#language en
#Please change following line to BDF module name


= vgmfci =


<<TableOfContents(4)>>

{{{
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 ===
{{{#!wiki
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 ===
{{{#!wiki
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
}}}