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|
*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ano-s 3s2p1d/2s1p
* Symmetry: C2v
* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF
* Responsible person: P.-O. Widmark 041227
* Comments: Geometry optimization with CASPT2_GRAD
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Symmetry
x y
Basis set
H.ANO-L-MB
H1 -0.83485 0.00000 -0.54410 angstrom
End of basis
Basis set
O.ANO-L-MB
O 0.00000 0.00000 0.14286 angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Title
Water
OCCUPIED
3 1 1 0
End of Input
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
&RASSCF &END
Title
water
NACTEL
8 0 0
Inactive
1 0 0 0
Ras2
3 2 1 0
Symmetry
1
Spin
1
ITER
100 100
FileOrb
SCFORB
End of Input
*-------------------------------------------------------------------------------
&CASPT2 &End
MaxIterations
20
IPEA
0.0
PROPerties
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>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="8.148242130269"/6
#> SEWARD_MLTPL1X="-1.577637855144"/5
#> SEWARD_KINETIC="0.620879516997"/5
#> SEWARD_ATTRACT="-6.711326769425"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-75.948307286643"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.846750029153"/5
#> MLTPL__2[0]="1.374780097229"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.551956482803"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.177176385574"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.007886908115"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776710328191"/5
#> MLTPL__2[0]="1.269080175317"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443885312465"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.174805137148"/5
#>> 4
#> E_CASPT2="-76.007886908115"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776710328191"/5
#> MLTPL__2[0]="1.269080175317"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443885312465"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.174805137148"/5
#>> 5
#> GRAD[0]="0.000000100769"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000005596068"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000011192135"/6
#>> 6
#>> 7
#> GEO_ITER="1"/8
#> POTNUC="8.148222118629"/6
#> SEWARD_MLTPL1X="-1.577596781230"/5
#> SEWARD_KINETIC="0.620882338380"/5
#> SEWARD_ATTRACT="-6.711391636359"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.007886908051"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776727490109"/5
#> MLTPL__2[0]="1.268905616567"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443864226183"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.174958609616"/5
#> E_CASPT2="-76.007886908051"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.776727490109"/5
#> MLTPL__2[0]="1.268905616567"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.443864226183"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.174958609616"/5
#>> 8
>>EOF
|
