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|
> export MOLCAS_MEM=64
&SEWARD &END
NoCD
Symmetry
x z y
Basis set
*H.3-21G.....
H.cc-pVDZ.....
H1 0.0 0.0 0.0
End of basis
print
1
112 10
Grid input
RQuad
Log3
nGrid
50000
GGL
lMax
26
NoRo
Crowding
5.0
End of Grid
End of Input
&SCF &END
Core
Occupations
1 0 0 0 0 0 0 0
KSDFT
LDA5
Iterations
1, 1
End of input
&SCF &END
Core
Occupations
1 0 0 0 0 0 0 0
KSDFT
B3LYP
Iterations
1, 1
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="0.0"/12
#> SEWARD_MLTPL1X="0.665502637620"/5
#> SEWARD_KINETIC="0.499289232500"/5
#> SEWARD_ATTRACT="-0.998567635919"/5
#>> 2
#> SCF_ITER="1"/8
#> E_SCF="-0.376251582364"/8
#> DFT_ENERGY="-0.628221385788"/6
#> NQ_DENSITY="2"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#>> 3
#> SCF_ITER="1"/8
#> E_SCF="-0.417189021736"/8
#> DFT_ENERGY="-0.544106164134"/6
#> NQ_DENSITY="2"/8
#> MLTPL__0="-1.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
>>EOF
|
