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|
*-------------------------------------------------------------------------------
* Molecule: Ge atom
* Basis: ANO-RCC, DZ(5s4p2d)
* Symmetry: D2h
* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO
* Responsible person: P.-O. Widmark 041227
* Comments: Also testing finite nucleus in Seward
*-------------------------------------------------------------------------------
&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
RICD
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
0.25
Multistate
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
0.25
Multistate
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 MS-CASPT2)
HEff
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-614-g21164bacb
* Linux lucifer 5.4.0-66-generic #74-Ubuntu SMP Wed Jan 27 22:54:38 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Mon Mar 15 10:42:08 2021
*
#>> 1
#> SEWARD_KINETIC="17955988.950000014156"/5
#> SEWARD_ATTRACT="-168848.637428736489"/5
#> POTNUC="29.173907573667"/12
#> SEWARD_KINETIC="552.394993687087"/5
#> SEWARD_ATTRACT="-1058.908576735454"/5
#>> 2
#> SCF_ITER="14"/8
#> E_SCF="-2094.329042215558"/4
#> MLTPL__0="2"/2
#>> 3
#> RASSCF_ITER="9"/8
#> E_RASSCF[0]="-2097.012709145479"/4
#> E_RASSCF[1]="-2096.999707828970"/4
#> E_RASSCF[2]="-2096.960988844074"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#>> 4
#> E_CASPT2="-2097.031171661991"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2097.018329766685"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.980121255266"/4
#> MLTPL__0="-0.000000000000"/2
#> E_MSPT2[0]="-2097.031171661991"/4
#> E_MSPT2[1]="-2097.018329766685"/4
#> E_MSPT2[2]="-2096.980121255266"/4
#>> 5
#> RASSCF_ITER="8"/8
#> E_RASSCF[0]="-2097.003165245219"/4
#> E_RASSCF[1]="-2096.972756214651"/4
#> E_RASSCF[2]="-2096.959609400868"/4
#> E_RASSCF[3]="-2096.925669762573"/4
#> E_RASSCF[4]="-2096.920203420415"/4
#> E_RASSCF[5]="-2096.887979628995"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__0="-0.000000000000"/2
#>> 6
#> E_CASPT2="-2097.021881410869"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.992674955984"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.979739487448"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.945898615329"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.940831549387"/4
#> MLTPL__0="-0.000000000000"/2
#> E_CASPT2="-2096.906816922911"/4
#> MLTPL__0="-0.000000000000"/2
#> E_MSPT2[0]="-2097.021898908992"/4
#> E_MSPT2[1]="-2096.992674955984"/4
#> E_MSPT2[2]="-2096.979739487448"/4
#> E_MSPT2[3]="-2096.945924384579"/4
#> E_MSPT2[4]="-2096.940831549387"/4
#> E_MSPT2[5]="-2096.906773655538"/4
#>> 7
#> E_RASSI[0]="-2097.031171661991"/4
#> E_RASSI[1]="-2097.018329766685"/4
#> E_RASSI[2]="-2096.980121255266"/4
#> E_RASSI[3]="-2097.021898908994"/4
#> E_RASSI[4]="-2096.992674955984"/4
#> E_RASSI[5]="-2096.979739487450"/4
#> E_RASSI[6]="-2096.945924384582"/4
#> E_RASSI[7]="-2096.940831549390"/4
#> E_RASSI[8]="-2096.906773655542"/4
#> ESO_LOW[0]="-2097.032164561194"/4
#> ESO_LOW[1]="-2097.031483860195"/4
#> ESO_LOW[2]="-2097.031298379729"/4
#> ESO_LOW[3]="-2097.022182526004"/4
#> ESO_LOW[4]="-2097.018535319504"/4
#> ESO_LOW[5]="-2097.018087780948"/4
#> ESO_LOW[6]="-2097.017356885220"/4
#> ESO_LOW[7]="-2096.992800973784"/4
#> ESO_LOW[8]="-2096.981613937876"/4
#> ESO_LOW[9]="-2096.980185847322"/4
#> ESO_LOW[10]="-2096.979789684646"/4
#> ESO_LOW[11]="-2096.978120087101"/4
#> ESO_LOW[12]="-2096.945798842416"/4
#> ESO_LOW[13]="-2096.940761336924"/4
#> ESO_LOW[14]="-2096.906530970902"/4
>>EOF
|
