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|
*-------------------------------------------------------------------------------
* Molecule: iron atom
* Basis: ANO-RCC-VTZP
* Symmetry: D2h
* Features tested: Supsym to perform core-hole excited states
* Responsible person: M.G. Delcey 130624
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
Coord
1
Fe 0.0 0.0 0.0
Basis
ANO-RCC-VTZP
NoCD
&SEWARD
>>>copy StartOrb INPORB
&RASSCF
LumOrb
spin
5
symmetry
2
rasscf
0 1
supsym
0;1
1 1
0;0;0;0;0;0
>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
0 8 0
15 9 9 5 9 5 5 2
15 9 9 5 9 5 5 2
*BC:HOST delcey.kvac.uu.se PID 1570 DATE Fri Sep 13 14:51:35 2013
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.124516003846E+02
#ORB
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#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.100000000000E+010.100000000000E+010.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
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0.000000000000E+000.000000000000E+00
#ONE
* ONE ELECTRON ENERGIES
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0.000000000000E+000.331205956019E+000.210762610647E+010.797866286004E+01
0.800308351382E+01
-.275156919988E+02-.276519434277E+010.572935916143E-010.471738458126E+00
0.188821182828E+010.189663052058E+010.394009164980E+010.733508194536E+01
0.735319973356E+01
0.000000000000E+000.330842437403E+000.212928432728E+010.797020767526E+01
0.798732859562E+01
0.000000000000E+000.330842407822E+000.212928448716E+010.797020742597E+01
0.798732863189E+01
0.188986696615E+010.733757486763E+01
#INDEX
* 1234567890
0 iiii22ssss
1 sssss
* 1234567890
0 3isssssss
* 1234567890
0 iisssssss
* 1234567890
0 2ssss
* 1234567890
0 iisssssss
* 1234567890
0 2ssss
* 1234567890
0 2ssss
* 1234567890
0 ss
>>EOF
>>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
#> POTNUC="0.0"/12
#>> 2
#> SEWARD_MLTPL1X="0.000000498645"/5
#> SEWARD_KINETIC="6474397.500000002794"/5
#> SEWARD_ATTRACT="-86198.052828170941"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.025708674897"/5
#> SEWARD_KINETIC="349.253481274546"/5
#> SEWARD_ATTRACT="-685.483762330828"/5
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF="-1245.048956680443"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.024614408143"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.012225480776"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.012388927367"/5
>>EOF
|
