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*$Revision: 7.8 $
>export MOLCAS_MOLDEN=ON
*-------------------------------------------------------------------------------
* Molecule: Stilbene
* Basis: STO-3G minimal basis
* Symmetry: C2h
* Features tested: Cholesky SEWARD, SCF, RASSCF, CASPT2
* Responsible person: P. A. Malmqvist 070529
* Comments: Test of CASPT2 with Cholesky
* Cholesky+SCF gives slightly too large differences in multipoles
* for the verification checks to be satisfied, when run in parallel:
>export MOLCAS_THR=2
*-------------------------------------------------------------------------------
 &SEWARD  &END
Title
 Stilbene
Symmetry
 YZ X
*------------------------------------------------------
ChoInput
thrc
 1.0d-8
EndChoInput
*------------------------------------------------------
Basis set
C.3-21g....
C1     0.00   0.58  -2.59   Angstrom
C2     0.00   0.58  -3.93   Angstrom
C3     0.00  -0.58  -4.60   Angstrom
C4     0.00  -1.74  -3.93   Angstrom
C5     0.00  -1.74  -2.59   Angstrom
C6     0.00  -0.58  -1.92   Angstrom
C7     0.00  -0.58  -0.33   Angstrom
End of basis
*------------------------------------------------------
Basis set
H.3-21g....
H1     0.00000        1.53398       -2.03933   Angstrom
H2     0.00000        1.53398       -4.48067   Angstrom
H3     0.00000       -0.58000       -5.70150   Angstrom
H4     0.00000       -2.69398       -4.48067   Angstrom
H5     0.00000       -2.69398       -2.03933   Angstrom
H6     0.00000       -1.53218        0.22376   Angstrom
End of basis
*------------------------------------------------------
End of input

*-------------------------------------------------------------------------------
 &RASSCF &END
nActEl
 2 0 0
Inactive
  21 20  3  3
Ras2    
   0  0  1  1
ChoInput
NoLK
EndChoInput
Levshft
 0.2
Thrs
 1.0D-6 6.0D-6 2.0D-6
ITERation
200 50
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
MAXITER
 25
End of input
*-------------------------------------------------------------------------------