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|
*-------------------------------------------------------------------------------
* Molecule: Ge atom
* Basis: ANO-RCC, DZ(5s4p2d)
* Symmetry: D2h
* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO
* Responsible person: S. Battaglia 210209
* Comments: This is equal to test 003, but uses XMS-CASPT2 instead of MS-CASPT2
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Ge
Symmetry
XYZ
Finite
multi
0
Basis set
Ge.ano-rcc...5s4p2d.
Ge 0.000000 0.000000 0.000000
End of basis
* Perturbing field from two charge monopoles at 'general' position
XField
2
4.0 5.0 6.0 2.0 0.0 0.0 0.0
-4.0 5.0 6.0 2.0 0.0 0.0 0.0
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
charge
2
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
Ge
Symmetry
1
Spin
3
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Lumorb
Levshft
0.5
ITERation
200 50
CIMX
48
CIROOT
3 3 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.00
XMultistate
3 1 2 3
CONVergence
1.0D-9
PROPerties
End of input
>>> COPY $Project.JobIph JOBMIX_T
*-------------------------------------------------------------------------------
&RASSCF &END
Title
Ge
Symmetry
1
Spin
1
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Levshft
0.5
ITERation
200 50
CIMX
48
CIROOT
6 6 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_THR=1
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.00
XMultistate
6 1 2 3 4 5 6
CONVergence
1.0D-9
PROPerties
End of input
>>> COPY $Project.JobIph JOBMIX_S
*-------------------------------------------------------------------------------
>>export MOLCAS_THR=0
&RASSI &END
Nrof JobIphs
2 3 6
1 2 3
1 2 3 4 5 6
IphNames
JOBMIX_T
JOBMIX_S
Spin Orbit
* Note we use HEff with JobIph files (modified by XMS-CASPT2)
HEff
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> SEWARD_KINETIC="17955988.950000006706"/5
#> SEWARD_ATTRACT="-168848.637418810744"/5
#> POTNUC="29.173907573667"/12
#> SEWARD_KINETIC="552.394993687087"/5
#> SEWARD_ATTRACT="-1058.908576735440"/5
#>> 2
#> SCF_ITER="15"/8
#> E_SCF="-2094.329154622485"/8
#> MLTPL__0="2"/5
#>> 3
#> RASSCF_ITER="9"/8
#> E_RASSCF[0]="-2097.012839519684"/8
#> E_RASSCF[1]="-2096.999839300396"/8
#> E_RASSCF[2]="-2096.961122670824"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#>> 4
#> E_CASPT2="-2097.033165558626"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2097.020346681950"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.982208584012"/8
#> MLTPL__0="-0.000000000000"/5
#> E_MSPT2[0]="-2097.033165558626"/8
#> E_MSPT2[1]="-2097.020346681950"/8
#> E_MSPT2[2]="-2096.982208584012"/8
#>> 5
#> RASSCF_ITER="8"/8
#> E_RASSCF[0]="-2097.003292198164"/8
#> E_RASSCF[1]="-2096.972885243061"/8
#> E_RASSCF[2]="-2096.959739490779"/8
#> E_RASSCF[3]="-2096.925801480937"/8
#> E_RASSCF[4]="-2096.920335667232"/8
#> E_RASSCF[5]="-2096.888113328485"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#>> 6
#> E_CASPT2="-2097.023933010047"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.994601011884"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.981694823735"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.947775722775"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.942852952796"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.909048931384"/8
#> MLTPL__0="-0.000000000000"/5
#> E_MSPT2[0]="-2097.023959565414"/8
#> E_MSPT2[1]="-2096.994601011884"/8
#> E_MSPT2[2]="-2096.981694823735"/8
#> E_MSPT2[3]="-2096.947865733257"/8
#> E_MSPT2[4]="-2096.942852952796"/8
#> E_MSPT2[5]="-2096.908932365534"/8
#>> 7
#> E_RASSI[0]="-2097.033165558626"/6
#> E_RASSI[1]="-2097.020346681950"/6
#> E_RASSI[2]="-2096.982208584012"/6
#> E_RASSI[3]="-2097.023959565417"/6
#> E_RASSI[4]="-2096.994601011885"/6
#> E_RASSI[5]="-2096.981694823737"/6
#> E_RASSI[6]="-2096.947865733261"/6
#> E_RASSI[7]="-2096.942852952798"/6
#> E_RASSI[8]="-2096.908932365537"/6
#> ESO_LOW[0]="-2097.034165511583"/6
#> ESO_LOW[1]="-2097.033478368844"/6
#> ESO_LOW[2]="-2097.033292377918"/6
#> ESO_LOW[3]="-2097.024230011775"/6
#> ESO_LOW[4]="-2097.020551975825"/6
#> ESO_LOW[5]="-2097.020104122857"/6
#> ESO_LOW[6]="-2097.019379915676"/6
#> ESO_LOW[7]="-2096.994730802553"/6
#> ESO_LOW[8]="-2096.983644208126"/6
#> ESO_LOW[9]="-2096.982273791602"/6
#> ESO_LOW[10]="-2096.981873499470"/6
#> ESO_LOW[11]="-2096.980132380331"/6
#> ESO_LOW[12]="-2096.947739277824"/6
#> ESO_LOW[13]="-2096.942782701674"/6
#> ESO_LOW[14]="-2096.908689980345"/6
>>EOF
|
