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|
****SOLVENT ORBITALS****
> IF ( $MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>export Molcas_Solvent=$Project.Water
&SEWARD &END
TITLE
Solvent orbitals
Multipoles
2
BASIS SET
O.ano-s.Pierloot.10s6p3d.5s4p2d.
O1 0.0000 0.0000 0.3000
End of basis
Basis set
H.ano-s.Pierloot.7s3p.3s2p.
H1 0.0000 -1.4300 -0.8070
H2 0.0000 1.4300 -0.8070
End of Basis Set
PKTHRE
1.0D-8
NoCD
END OF INPUT
>>COPY StartOrb.Sol SOLORB
>>COPY $Project.RunFile $Molcas_Solvent.RunFile
****THE QM-REGION****
&SEWARD &END
NEMO
TITLE
Integrals for test of QMSTAT
Multipoles
2
BASIS SET
Na.ano-s.Pierloot.13s8p3d.4s3p2d.
Na 0.0000 0.0000 0.0000
End of basis
PKTHRE
1.0D-8
NoCD
END OF INPUT
&SCF &END
CHARGE
1
END OF INPUT
>>COPY StartOrb.Ave AVEORB
>>COPY StartOrb.Ave INPORB
>>COPY StartOrb.Ave $Project.ScfOrb
&MOTRA &END
LUMORB
DELETE
5
Frozen
0
END OF INPUT
&MPPROP &END
ALLCENTERS
POLARIZABILITY
0
END OF INPUT
>export Molcas_SolvDir=$WorkDir
>export Molcas_OldDir=$WorkDir
&QMSTAT &END
Title
Sodium and water. Test of SCF + QMSTAT
Print
10
Simulation Parameters
Permitivity
1.0
Temperature
300
End Simulation Parameters
Threshold
1d-6 1d-9 30
*0.000001 0.000000001 30
Configuration
Add
0
Input
0
End Configuration
Solvent
Coordinates
3
0.0 0.0 0.3
0.0 -1.43 -0.807
0.0 1.43 -0.807
0.0 0.0 3.5
0.0 1.43 4.607
0.0 -1.43 4.607
0.0 0.0 -3.8
0.0 1.43 -4.907
0.0 -1.43 -4.907
End Solvent
QmSurrounding
DParameters
10.536 2.617
ELECtrostatics
NOPEnetration
END Electrostatics
Damping
Dispersion
-.575406 -0.307876 -0.115034 -0.194497
-6.848794 -5.006892 -3.824014 -4.256503
-2.000000 -0.29712820881 -0.29712820881 -0.29712820881
End Damping
XParameters
S2
-2.7
S4
1.5
End XParameters
End QmSurrounding
Run
QmEq
ScfSection
Orbitals
15 5
End ScfSection
End of Input
****
>> FILE StartOrb.Sol
#INPORB 1.0
#INFO
* SCF orbitals
0 1
45
45
#ORB
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0.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
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>> EOF
>> FILE StartOrb.Ave
#INPORB 1.0
#INFO
*Average Orbitals
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.199999997309E+010.199999960143E+010.199999960143E+01
0.199999960143E+010.312614488518E-060.312614488518E-060.312614488407E-06
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0.233146835171E-130.233146835171E-130.233146835171E-13
#ONE
* ONE ELECTRON ENERGIES
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>> EOF
>>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="9.197198440198"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.243237421156"/5
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="54249.625500000053"/5
#> SEWARD_ATTRACT="-3338.224075825239"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="54.793551270074"/5
#> SEWARD_ATTRACT="-115.025126764518"/5
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-161.671124233904"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000005"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000000000005"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.000000000010"/5
#>> 4
#>> 5
#>> 6
#> TOTAL_ENERGY="-161.699431338420"/6
#> INDUCTION_OF_SYSTEM="-0.001644113623"/6
#> REACT._FIELD_INT.="0.0"/6
#> SOLV-SOLU_DISP.="0.008811856455"/6
#> QM-REGION_ENERGY="-161.703777179979"/6
#> QM-REGION_DIPOLE[0]="0.000000000000"/5
#> QM-REGION_DIPOLE[1]="0.000000000000"/5
#> QM-REGION_DIPOLE[2]="-0.016054352027"/5
>>EOF
|
