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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
ch4, def-SV(P)
Symmetry
x y
Basis set
c.def-SV(P)....
C 0.000000 0.000000 0.000000
End of basis
Basis set
H.def-SV(P)....
H1 1.68072218274132975342 0.0000000000 -1.18845005270705
H2 0.0000000000 1.68072218274132975342 1.18845005270705
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ch4
ITERATIONS
20
Occupation
3 1 1 0
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
ch4, def-SV(P)
Symmetry
x y
Basis set
c.def-SV(P)....
C 0.000000 0.000000 0.000000
End of basis
Basis set
H.def-SV(P)....
H1 1.68072218274132975342 0.0000000000 -1.18845005270705
H2 0.0000000000 1.68072218274132975342 1.18845005270705
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
ch4
ITERATIONS
20
Occupation
3 1 1 0
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-943-g4c2682958
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sat Feb 5 17:07:33 2022
*
#>> 1
#> POTNUC="13.444171900802"/12
#> SEWARD_MLTPL1X="0.091823661156"/5
#> SEWARD_KINETIC="16.088393843758"/5
#> SEWARD_ATTRACT="-35.967323625993"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-40.058805133670"/4
#> DFT_ENERGY="-6.457049667941"/6
#> NQ_DENSITY="10.000008582018"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.000000000003"/2
#> MLTPL__2[0]="0.000003509182"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.000003509176"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.000007018358"/2
#>> 3
#> POTNUC="13.444171900802"/12
#> SEWARD_MLTPL1X="0.091823661156"/5
#> SEWARD_KINETIC="16.088393843758"/5
#> SEWARD_ATTRACT="-35.967323625993"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-40.058805133670"/4
#> DFT_ENERGY="-6.457049741302"/6
#> NQ_DENSITY="10.000008582023"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.000000000003"/2
#> MLTPL__2[0]="0.000003515515"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.000003515510"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.000007031025"/2
>>EOF
|
