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|
>>export MOLCAS_MOLDEN=OFF
&SEWARD &END
Title
O4+ calculation RASSCF Energy: -294.85402103
*Compute one- and two-electron integrals without extra charges
Symmetry
y z
*-- x y z
Basis Set
O.cc-pVDZ....
O' 2.6692580609 1.1276401844 0.0000000000
O" -2.6692580609 1.1276401844 0.0000000000
End of Basis
NoCD
End of Input
>>> COPY $Project.OneInt OneRef
>>> COPY $Project.RunFile RunRef
&SCF &END
Occupation
*-- E x y xy z xz yz xyz
*-- 4 4 3 2 1 1 1 0
*-- E y z yz
8 4 2 2
Iterations
30 40
End of Input
&SEWARD &END
Title
O4+ calculation RASSCF Energy: -294.85402103
*One-electron integrals only with extra charge at (15.0,0.0,0.0)
Symmetry
y z
*-- x y z
OneOnly
Basis Set
O.cc-pVDZ....
O' 2.6692580609 1.1276401844 0.0000000000
O" -2.6692580609 1.1276401844 0.0000000000
End of Basis
XField
1
15.000 0.0 0.0 4.0 0.0 0.0 0.0
End of Input
&RASSCF &END
Thrs
1.0D-9 2.0D-3 2.0D-3
Iterations
50 50
LUMORB
NactEl
3 0 0
InActive
*-- E x y xy z xz yz xyz
*-- 4 4 2 2 1 1 0 0
*-- E y z yz
8 4 2 0
Ras2
*-- E x y xy z xz yz xyz
*-- 0 0 1 1 0 0 1 1
*-- E y z yz
0 2 0 2
Symmetry
2
OutOrbitals
Canonical
Spin
4
End of input
>>> COPY OneRef ONEINT
>>> COPY RunRef $Project.RunFile
&RASSCF &END
Thrs
1.0D-9 2.0D-3 2.0D-3
JOBIPH
CIRestart
NactEl
3 0 0
InActive
*-- E x y xy z xz yz xyz
*-- 4 4 2 2 1 1 0 0
*-- E y z yz
8 4 2 0
Ras2
*-- E x y xy z xz yz xyz
*-- 0 0 1 1 0 0 1 1
*-- E y z yz
0 2 0 2
Symmetry
*-- 4
2
Spin
4
Levsh
0.5
Iterations
50 50
End of input
>>> COPY $Project.JobIph JOB001
>>> RM ONEINT
>>> RM $Project.RunFile
>>> RM $Project.OneInt
&SEWARD &END
Title
O4+ calculation RASSCF Energy: -294.85402103
*One-electron integrals only with extra charge at (-15.0,0.0,0.0)
Symmetry
y z
*-- x y z
OneOnly
Basis Set
O.cc-pVDZ....
O' 2.6692580609 1.1276401844 0.0000000000
O" -2.6692580609 1.1276401844 0.0000000000
End of Basis
XField
1
-15.000 0.0 0.0 4.0 0.0 0.0 0.0
End of Input
&RASSCF &END
Thrs
1.0D-9 2.0D-3 2.0D-3
Iterations
50 50
LUMORB
NactEl
3 0 0
InActive
*-- E x y xy z xz yz xyz
*-- 4 4 2 2 1 1 0 0
*-- E y z yz
8 4 2 0
Ras2
*-- E x y xy z xz yz xyz
*-- 0 0 1 1 0 0 1 1
*-- E y z yz
0 2 0 2
Symmetry
*-- 4
2
OutOrbitals
Canonical
Spin
4
End of input
>>> COPY OneRef ONEINT
>>> COPY RunRef $Project.RunFile
&RASSCF &END
Thrs
1.0D-9 2.0D-3 2.0D-3
Iterations
50 50
JobIph
CIRestart
NactEl
3 0 0
InActive
*-- E x y xy z xz yz xyz
*-- 4 4 2 2 1 1 0 0
*-- E y z yz
8 4 2 0
Ras2
*-- E x y xy z xz yz xyz
*-- 0 0 1 1 0 0 1 1
*-- E y z yz
0 2 0 2
Symmetry
*-- 4
2
Spin
4
Levsh
0.5
End of input
>>> COPY $Project.JobIph JOB002
>>> RM ONEINT
>>> RM $Project.RunFile
>>> COPY OneRef ONEINT
>>> COPY RunRef RUNFILE
&RASSI &END
Nrofjobiphs
2 1 1
1
1
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-1063-g2a1e081d
* 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 Oct 31 11:50:46 2019
*
#>> 1
#> POTNUC="102.819078318857"/12
#> SEWARD_MLTPL1X="2.669037268900"/5
#> SEWARD_KINETIC="29.214192937957"/5
#> SEWARD_ATTRACT="-67.560860903962"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-299.086767903965"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.353488139045"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.972354056029"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.381134083016"/5
#>> 3
#> POTNUC="111.602546462339"/12
#> SEWARD_MLTPL1X="2.669037268900"/5
#> SEWARD_KINETIC="29.214192937957"/5
#> SEWARD_ATTRACT="-67.560860903962"/5
#>> 4
#> RASSCF_ITER="9"/8
#> E_RASSCF="-298.514622194448"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="-2.650101773351"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.394083740193"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.949165908145"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.444917832048"/5
#>> 5
#> RASSCF_ITER="8"/8
#> E_RASSCF="-298.744033533992"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="-2.403144097671"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.661007455049"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.106444622935"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.554562832114"/5
#>> 6
#> POTNUC="111.602546462339"/12
#> SEWARD_MLTPL1X="2.669037268900"/5
#> SEWARD_KINETIC="29.214192937957"/5
#> SEWARD_ATTRACT="-67.560860903962"/5
#>> 7
#> RASSCF_ITER="10"/8
#> E_RASSCF="-298.514622194446"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="2.650102822302"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.394088832915"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.949167806149"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.444921026766"/5
#>> 8
#> RASSCF_ITER="9"/8
#> E_RASSCF="-298.744033533991"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="2.403142488943"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="7.661007849963"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-3.106445505441"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.554562344522"/5
#>> 9
#> E_RASSI[0]="-298.727939887560"/7
#> E_RASSI[1]="-298.752154069776"/7
#> TMS(SF,LEN)="0.104563078922"/6
#> TMS(SF,VEL)="0.009373820738"/6
>>EOF
|
