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*-------------------------------------------------------------------------------
* Molecule: HF
* Basis: ANO-L
* Symmetry: C2v
* Features tested: SEW,SCF,RASSCF,CASPT2,CC,MOTRA,GUGA,MRCI,CPF
* Responsible person: P.-O. Widmark 041227
* Comments: Test with small disk space.
*-------------------------------------------------------------------------------
>export MOLCAS_DISK=1
&SEWARD &END
Title
HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0.00000 0.00000 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
RelInts
RICD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
HF molecule
Symmetry
1
Spin
1
nActEl
6 0 0
CIroot
1 1
1
Inactive
2 0 0 0
Ras2
2 2 2 0
LumOrb
Thrs
1.0E-10 1.0E-7 1.0E-7
Iter
50,25
End of input
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
Hydrogen fluoride
MaxIterations
20
IPEA
0.0
PROPerties
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-615-g0d4547af9
* Linux lucifer 5.4.0-66-generic #74-Ubuntu SMP Wed Jan 27 22:54:38 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Mon Mar 15 12:30:40 2021
*
#>> 1
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251907046989"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-100.067494589417"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.759515472387"/2
#> MLTPL__2[0]="-0.883000941991"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.883000941991"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="1.766001883981"/2
#>> 3
#> RASSCF_ITER="22"/8
#> E_RASSCF="-100.166279299351"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.700017347299"/2
#> MLTPL__2[0]="-0.886451833092"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.886451833092"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="1.772903666184"/2
#>> 4
#> E_CASPT2="-100.307331613683"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.697819234323"/2
#> MLTPL__2[0]="-0.883763785422"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.883763785422"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="1.767527570845"/2
>>EOF
|
