|
⇤ ← Revision 1 as of 2014-02-07 10:21:25
Size: 778
Comment:
|
Size: 1543
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 29: | Line 29: |
== Examples == A vgmfci calculation for H2. {{{#!wiki $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 }}} |
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.
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