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|
*-------------------------------------------------------------------------------
* Molecule:C4H6
* Basis: cc-PVDZ
* Symmetry: C2h
* Responsible person: B. Suo 090902
* Features tested: SEWARD, SCF, RASSCF,MOTRA,GUGADRT,GUGACI
*-------------------------------------------------------------------------------
&SEWARD &END
Title
C4H6 molecule
Symmetry
Z XY
Basis set
C.cc-PVDZ
C1 1.3864 0.0 0.0 /Bohr
End of basis
Basis set
C.cc-PVDZ
C2 2.7942 2.0997 0.0 /Bohr
End of basis
Basis set
H.cc-PVDZ
H1 2.3070 -1.8452 0.0 /Bohr
End of basis
Basis set
H.cc-PVDZ
H2 1.9302 3.9685 0.0 /Bohr
End of basis
Basis set
H.cc-PVDZ
H3 4.8475 2.0151 0.0 /Bohr
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
C4H6 molecule
Occupied
7 1 6 1
Iterations
50
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
C4H6 molecule. 1A1 state.
Symmetry
1
Spin
1
nActEl
6 0 0
Inactive
6 0 6 0
Ras2
2 2 2 1
LUMORB
Iterations
90 90
End of input
----------------------------------------------------------------------------
&MOTRA &END
Title
CH2 molecule.
Frozen
0 0 0 0
LumOrb
End of input
*-----------------------------------------------------------------------
&GUGADRT &END
Title
C4H6 molecule.
Electrons
30
Spin
1
Symmetry
1
Inactive
6 0 6 0
Active
2 2 2 1
Reference
2 7
2020002
2022000
End of Input
&GUGACI &END
Title
CH2 MRCI calculation
Nrroot
1
*Cpro
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="103.500019295197"/12
#> SEWARD_MLTPL1X="1.386400000000"/5
#> SEWARD_KINETIC="16.052036210596"/5
#> SEWARD_ATTRACT="-41.378390305815"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-154.934514167485"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.037142111768"/5
#> MLTPL__2[1]="-0.055307713846"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.470929593889"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.508071705656"/5
#>> 3
#> RASSCF_ITER="50"/8
#> E_RASSCF="-154.977832422396"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.020853100247"/5
#> MLTPL__2[1]="-0.153215215621"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.317592255501"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.338445355748"/5
#>> 4
#>> 5
#> CI_DIM="312872"/1
#>> 6
#> ECI="-155.445303113148"/8
#> ECI_DAV="-155.515652908912"/8
>>EOF
|
