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|
*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: ANO-S
* Features tested: The SELEctive keyword in FFPT. Modifications in LoProp_Util
* can have effect on this keyword. Also add test of the quad
* and octu keyword in ffpt.
* Responsible person: A.Ohrn 051013
*-------------------------------------------------------------------------------
>export MOLCAS_PRINT=VERBOSE
&SEWARD &END
Nemo
Multipole
3
Title
Silly (but polarizable) molecule
Basis Set
H.ano-s.Pierloot.7s3p.4s3p.
H1 0.0 0.0 -1.0
H2 0.0 0.0 1.0
End of Basis Set
NoCD
End of Input
&FfPt &End
Dipo
z 0.01
End of Input
&Scf &End
Occupied
1
End of Input
&FfPt &End
Dipo
z 0.01
Selective
2
T 1 13
F 14 26
F
0.0 0.0 -1.0
End of Input
&Scf &End
LumOrb
Occupied
1
End of Input
&MpProp &End
End of Input
&FfPt &End
Quadrupole
xz 0.0005
End of Inut
&Scf &End
LumOrb
Occupied
1
End of Input
&FfPt &End
OctuPole
xzz 0.0005
End of Input
&Scf &End
LumOrb
Occupied
1
End of Input
&SEWARD &END
Title
Silly (but polarizable) molecule
Basis Set
H.ano-s.Pierloot.7s3p.4s3p.
H1 0.0 0.0 -1.0
H2 0.0 0.0 1.0
End of Basis Set
Center
1
2 0.0 0.0 1.0
NoCD
End of Input
&FfPt &End
Quadrupole
zz -0.0005
Orig 0.0 0.0 1.0
End of Input
&Scf &End
LumOrb
Occupied
1
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 18:32:27 2020
*
#>> 1
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="123.954561000000"/5
#> SEWARD_ATTRACT="-15.006267556496"/5
#> POTNUC="0.500000000000"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-1.561574000814"/5
#>> 2
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-1.091977695660"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.119418851937"/5
#> MLTPL__2[0]="-0.446339098347"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.446339098347"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.892678196693"/5
#> MLTPL__3[0]="0.0"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="0.071704100936"/5
#> MLTPL__3[3]="0.0"/5
#> MLTPL__3[4]="0.0"/5
#> MLTPL__3[5]="0.0"/5
#> MLTPL__3[6]="0.0"/5
#> MLTPL__3[7]="0.071704100936"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="-0.143408201873"/5
#>> 4
#>> 5
#> SCF_ITER="6"/8
#> E_SCF="-1.090028992225"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.015885183797"/5
#> MLTPL__2[0]="-0.473155225281"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.473155225281"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.946310450563"/5
#> MLTPL__3[0]="0.0"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="0.026130734590"/5
#> MLTPL__3[3]="0.0"/5
#> MLTPL__3[4]="0.0"/5
#> MLTPL__3[5]="0.0"/5
#> MLTPL__3[6]="0.0"/5
#> MLTPL__3[7]="0.026130734590"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="-0.052261469181"/5
#>> 6
#>> 7
#>> 8
#> SCF_ITER="5"/8
#> E_SCF="-1.091384435692"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000057624"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.000001015595"/5
#> MLTPL__2[0]="-0.452094362358"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.012700562830"/5
#> MLTPL__2[3]="-0.452060080792"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.904154443150"/5
#> MLTPL__3[0]="0.000000063000"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="0.000002502648"/5
#> MLTPL__3[3]="0.000000021000"/5
#> MLTPL__3[4]="0.0"/5
#> MLTPL__3[5]="-0.000000084001"/5
#> MLTPL__3[6]="0.0"/5
#> MLTPL__3[7]="0.000002504825"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="-0.000005007473"/5
#>> 9
#>> 10
#> SCF_ITER="5"/8
#> E_SCF="-1.091382219108"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.003532950341"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.000000056900"/5
#> MLTPL__2[0]="-0.452065792507"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000023656"/5
#> MLTPL__2[3]="-0.452057242829"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.904123035336"/5
#> MLTPL__3[0]="-0.002875023337"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="-0.000000045940"/5
#> MLTPL__3[3]="-0.000958341112"/5
#> MLTPL__3[4]="0.0"/5
#> MLTPL__3[5]="0.003833364449"/5
#> MLTPL__3[6]="0.0"/5
#> MLTPL__3[7]="-0.000000045797"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="0.000000091738"/5
#>> 11
#> POTNUC="0.500000000000"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.588103730668"/5
#> SEWARD_ATTRACT="-1.561574000814"/5
#>> 12
#>> 13
#> SCF_ITER="5"/8
#> E_SCF="-1.091843801353"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000298038"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.011802254935"/5
#> MLTPL__2[0]="-0.472909340340"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.000000437460"/5
#> MLTPL__2[3]="-0.472909340340"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.945818680680"/5
>>EOF
|
