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> export MOLCAS_MEM=64
&SEWARD &END
NoCD
Basis set
H.cc-pvTZ.....
H1 0.0 0.0 -0.71
H2 0.0 0.0 0.71
*H1 0.0 0.0 0.00
*H2 0.0 0.0 1.3984
End of basis
Grid input
Lobatto
RThreshold
1.D-16
RQUAD=LMG
lMax
24
NoRo
Crowing
5.0
End of Grid
End of Input
&SCF &END
Core
Occupations
1
KSDFT
LDA5
Iterations
1, 20
End of input
&SCF &END
Core
Occupations
1
KSDFT
B3LYP
Iterations
1, 20
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="0.704225352113"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.499787689432"/5
#> SEWARD_ATTRACT="-1.604296916950"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-1.137121903038"/8
#> DFT_ENERGY="-0.650007716111"/6
#> NQ_DENSITY="1.999999673785"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-0.213791982677"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="-0.213791982676"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.427583965353"/5
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-1.179951201286"/8
#> DFT_ENERGY="-0.571162458816"/6
#> NQ_DENSITY="1.999999686096"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="-0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.000000000000"/5
#> MLTPL__2[0]="-0.215129104325"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="-0.215129104325"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.430258208650"/5
>>EOF
|
