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*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ano-s 3s2p1d/2s1p
* Symmetry: C2v
* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF,RAMD
* Responsible person: P.-O. Widmark 041227, R. Lindh RAMD option (071102)
* Comments: Geometry optimization with CASPT2_GRAD
*-------------------------------------------------------------------------------
>export MOLCASRAMD=64
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Symmetry
x y
Basis set
H.ANO-L...2s1p.
H1 -1.452968 0.000000 -0.974048
End of basis
Basis set
O.ANO-L...3s2p1d.
O 0.000000 0.000000 0.161686
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Title
Water
OCCUPIED
3 1 1 0
End of Input
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>> COPY $Project.ScfOrb INPORB
&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
LUMORB
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
>>RM INPORB
>>>>>>>>>>>>> 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 18:32:27 2020
*
#>> 1
#> POTNUC="9.020055877500"/6
#> SEWARD_MLTPL1X="-1.452968000000"/5
#> SEWARD_KINETIC="0.631171670871"/5
#> SEWARD_ATTRACT="-7.450620784354"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.053068394003"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.801326010962"/5
#> MLTPL__2[0]="2.032056553820"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.954112220390"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.077944333430"/5
#>> 3
#> RASSCF_ITER="12"/8
#> E_RASSCF="-76.106974593981"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.735028644831"/5
#> MLTPL__2[0]="1.968339303095"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.867732031440"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.100607271655"/5
#>> 4
#> E_CASPT2="-76.259833317182"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.748209821804"/5
#> MLTPL__2[0]="2.006958982816"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.914507239738"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.092451743078"/5
#>> 5
#> GRAD[0]="-0.000092092296"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000149175502"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000298351004"/6
#>> 6
#>> 7
#> GEO_ITER="1"/8
#> POTNUC="9.020103721111"/6
#> SEWARD_MLTPL1X="-1.452171859334"/5
#> SEWARD_KINETIC="0.631249604119"/5
#> SEWARD_ATTRACT="-7.452435067087"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-76.106979580685"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.735492369850"/5
#> MLTPL__2[0]="1.964536173252"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.867396092850"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.097140080402"/5
#> E_CASPT2="-76.259833641118"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.748673588396"/5
#> MLTPL__2[0]="2.003123594444"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.914176634014"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.088946960430"/5
#>> 8
>>EOF
|
