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|
>> RM -FORCE TEST_HDF5
>> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
>> EXPORT MOLCAS_DRIVER=molcas
>> ENDIF
>> SHELL $MOLCAS_DRIVER have_feature hdf5 || touch TEST_HDF5
>> IF ( -FILE TEST_HDF5 )
>> EXIT 36
>> ENDIF
>> EXPORT MOLCAS_PRINT=VERBOSE
&SEWARD
Symmetry = x y
Basis = Cl.LANL2DZ_NL.Wadt.3s3p.2s2p.ECP.7el.
Cl 0.0 0.0 2.4
End of Basis
Basis = H.ANO-L...3s2p.
H 0.0 0.0 0.0
End of Basis
ECPShow
NoCD
&FFPT
Dipole = z 0.001
&SCF
FileOrb = $Project.guessorb.h5
Occupied = 2 1 1 0
&MBPT2
Deleted = 0 0 0 0
&RASSCF
FileOrb = $Project.scf.h5
Symmetry = 1
Spin = 1
nActEl = 6 0 0
Inactive = 1 0 0 0
Ras2 = 2 2 2 0
Thrs = 1e-10 1e-7 1e-7
Iter = 50 25
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 20
IPEA = 0.0
Properties
&SEWARD
Symmetry = x y
Basis = Cl.LANL2DZ_NL.Wadt.3s3p.2s2p.ECP.7el.
Cl 0.0 0.0 2.4
End of Basis
Basis = H.ANO-L...3s2p.
H 0.0 0.0 0.0
End of Basis
NoCD
FileOrb = $Project.scf.h5
Vectors
OrbContributions
EFld = 0
Multipoles = 3
SDipole
&SEWARD
Symmetry = x y
Basis = Cl.LANL2DZ_NL.Wadt.3s3p.2s2p.ECP.7el.
Cl 0.0 0.0 2.4
End of basis
Basis = H.ANO-L...3s2p.
H 0.0 0.0 0.0
End of basis
NoCD
FileOrb = $Project.scf.h5
Vectors
OrbContributions
OrbAll
EFld = 0
Multipoles = 3
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-735-g0049a914
* Linux serrano 3.13.0-162-generic #212-Ubuntu SMP Mon Oct 29 12:08:50 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Thu Aug 15 09:17:58 2019
*
#>> 1
#> POTNUC="2.916666666667"/12
#> SEWARD_MLTPL1X="0.793555626232"/5
#> SEWARD_KINETIC="0.966917153469"/5
#> SEWARD_ATTRACT="-5.933976260354"/5
#>> 2
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-15.299619204757"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.568531747106"/5
#> MLTPL__2[0]="-1.308373100586"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.308373100586"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.616746201171"/5
#>> 4
#> E_MP2="-15.354242548797"/8
#> HF_REF_WEIGHT="0.979481756237"/8
#>> 5
#> RASSCF_ITER="16"/8
#> E_RASSCF="-15.336096107973"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.477469567256"/5
#> MLTPL__2[0]="-1.248871406153"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.248871406153"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.497742812306"/5
#>> 6
#> E_CASPT2="-15.359488998035"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.464646580726"/5
#> MLTPL__2[0]="-1.227713544848"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.227713544848"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.455427089696"/5
#>> 7
#> POTNUC="2.916666666667"/12
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.568531747106"/5
#> SEWARD_MLTPL1X="0.0"/5
#> MLTPL__2[0]="-1.308373100586"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.308373100586"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.616746201171"/5
#> MLTPL__3[0]="0.0"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="2.148032819984"/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]="2.148032819984"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="-4.296065639969"/5
#> EF0___EL="8.987278015835"/5
#> EF0__NUC="3.333333333333"/5
#> EF1___EL[0]="0.0"/5
#> EF1___EL[1]="0.0"/5
#> EF1___EL[2]="1.152927849599"/5
#> EF1__NUC[0]="0.0"/5
#> EF1__NUC[1]="0.0"/5
#> EF1__NUC[2]="-1.041666666667"/5
#> MLTPV__2[0]="-0.026315742010"/5
#> MLTPV__2[1]="0.0"/5
#> MLTPV__2[2]="0.0"/5
#> MLTPV__2[3]="-0.026315742010"/5
#> MLTPV__2[4]="0.0"/5
#> MLTPV__2[5]="0.052631484019"/5
#>> 8
#> POTNUC="2.916666666667"/12
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.568531747106"/5
#> SEWARD_MLTPL1X="0.0"/5
#> MLTPL__2[0]="-1.308373100586"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.308373100586"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.616746201171"/5
#> MLTPL__3[0]="0.0"/5
#> MLTPL__3[1]="0.0"/5
#> MLTPL__3[2]="2.148032819984"/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]="2.148032819984"/5
#> MLTPL__3[8]="0.0"/5
#> MLTPL__3[9]="-4.296065639969"/5
#> EF0___EL="17.944695254080"/5
#> EF0__NUC="3.333333333333"/5
#> EF1___EL[0]="0.0"/5
#> EF1___EL[1]="0.0"/5
#> EF1___EL[2]="0.079558875933"/5
#> EF1__NUC[0]="0.0"/5
#> EF1__NUC[1]="0.0"/5
#> EF1__NUC[2]="-1.041666666667"/5
>>EOF
|
