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*-------------------------------------------------------------------------------
* Molecule: O atom
* Basis: ANO-S, VDZ
* Symmetry: Cs
* Features tested: SCF
* Responsible person: R. Lindh 210616
* Comments: Core hole calculation
*-------------------------------------------------------------------------------
>>FILE $Project.ScfOrb
#INPORB 2.2
#INFO
* SCF orbitals + arbitrary occupations
0 1 2
9
9
*BC:HOST lucifer PID 3285465 DATE Thu Jun 17 10:54:47 2021
#ORB
* ORBITAL 1 1
9.99918011392139E-01 -9.40479471697102E-03 8.69010819952592E-03 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 2
1.05772848056771E-02 9.89143896141626E-01 -1.46569278836677E-01 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 3
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 9.69536337802140E-01 -2.44947446458389E-01
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 4
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
9.69536337802140E-01 -2.44947446458389E-01 0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 5
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.91533249710770E-01 -1.29852970825796E-01
* ORBITAL 1 6
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.44947524341890E-01 9.69536357478935E-01
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 7
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
-2.44947524341890E-01 -9.69536357478935E-01 -0.00000000000000E+00 0.00000000000000E+00
* ORBITAL 1 8
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.29853050476323E-01 9.91533260141948E-01
* ORBITAL 1 9
-7.21744689957192E-03 1.46648909174842E-01 9.89162235692846E-01 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCC
* OCCUPATION NUMBERS
1.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
1.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.2144E+01 -2.0849E+00 -1.4296E+00 -1.4296E+00 -7.2074E-01 7.2029E-02 7.2029E-02 7.7953E-02 3.7480E-01
#INDEX
* 1234567890
0 iiiisssss
>>EOF
>> COPY $Project.ScfOrb .
&GATEWAY
Expert
Basis set
O.ANO-S-VDZ...
O 0.000000 0.000000 0.000000 Angstrom
End of basis
End of Input
&SEWARD
End of Input
&SCF
FILE=$Project.ScfOrb
occup=4
OccNo
1.0 2.0 2.0 2.0
*FckAuf=FALSE
End of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.06-3-g355038dde
* Linux lucifer 5.8.0-53-generic #60~20.04.1-Ubuntu SMP Thu May 6 09:52:46 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Thu Jun 17 10:56:06 2021
*
#>> 1
#> POTNUC="0.0"/12
#>> 2
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-61.137294061085"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-53.312392426637"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.518068560559"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.518068560559"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.036137121118"/5
>>EOF
|
