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|
*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: ano-l 3s2p
* Symmetry: D2h
* Features tested: SEW,SCF,RASSCF,CASVB
* Responsible person: P.-O. Widmark 041227
* Comments: Testing different options in CASVB
*-------------------------------------------------------------------------------
&SEWARD &END
symmetry
x y z
basis set
h.ano-l...3s2p.
H 0.000000 0.000000 0.661404096
end of basis
NoCD
end of input
*-------------------------------------------------------------------------------
&SCF &END
title
h2 molecule
occupied
1 0 0 0 0 0 0 0
end of input
*-------------------------------------------------------------------------------
&RASSCF &END
ras2
1 0 0 0 1 0 0 0
charge=0
lumorb
end of input
&RASSCF &END
ras2
1 0 0 0 1 0 0 0
nactel
2 0 0
fileorb
SCFORB
vb
endvb
end of input
*-------------------------------------------------------------------------------
&CASVB &END
end of input
*-------------------------------------------------------------------------------
&RASSCF &END
ras2
1 1 1 0 1 0 0 0
nactel
2 0 0
lumorb
end of input
&RASSCF &END
ras2
1 1 1 0 1 0 0 0
nactel
2 0 0
fileorb
SCFORB
vb
con
1 4
con
2 2
con
3 3
symelm
x
irreps
2 4 6 8
symelm
-x
irreps
1 3 5 7
symelm
y
irreps
3 4 7 8
symelm
-y
coeffs
1 2 5 6
symelm
z
irreps
5 6 7 8
orbrel
1 1 x
orbrel
1 1 y
orbrel
2 2 -x
orbrel
3 3 -y
orbrel
4 1 z
endvb
end of input
*-------------------------------------------------------------------------------
&CASVB &END
con
1 4
con
2 2
con
3 3
symelm
x
irreps
2 4 6 8
symelm
-x
irreps
1 3 5 7
symelm
y
irreps
3 4 7 8
symelm
-y
coeffs
1 2 5 6
symelm
z
irreps
5 6 7 8
orbrel
1 1 x
orbrel
1 1 y
orbrel
2 2 -x
orbrel
3 3 -y
orbrel
4 1 z
end of input
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="0.755967498574"/12
#> SEWARD_MLTPL1X="1.521796260100"/5
#> SEWARD_KINETIC="0.851383176834"/5
#> SEWARD_ATTRACT="-3.010965660869"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-1.132536958354"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.214810028522"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.214810028522"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.429620057044"/5
#>> 3
#> RASSCF_ITER="10"/8
#> E_RASSCF="-1.149713101365"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.186588951433"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.186588951433"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.373177902867"/5
#>> 4
#> RASSCF_ITER="10"/8
#> E_RASSCF="-1.149713101365"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.186588951434"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.186588951434"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.373177902868"/5
#>> 5
#> SVB="1"/7
#> EVB="-1.149713101365"/7
#>> 6
#> RASSCF_ITER="8"/8
#> E_RASSCF="-1.160307248086"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.200543692755"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.200543692755"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.401087385509"/5
#>> 7
#> RASSCF_ITER="10"/8
#> E_RASSCF="-1.160307248081"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.200542381167"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.200542381167"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.401084762334"/5
#>> 8
#> SVB="1"/7
#> EVB="-1.160307248081"/7
#> SVB="1"/7
#> EVB="-1.160307248081"/7
>>EOF
|
