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&SEWARD &END
Title
H2O, using the ANO-S basis set.
Pkthre
1.0D-11
Symmetry
X Y
Basis set
O.ANO-S...2s1p.
O .00000000 .00000000 .00000000
End of basis
Basis set
H.ANO-S...1s.
H 1.43354233 .00000000 .95295406
End of basis
NoCD
End of input
&SCF &END
Title
H2O ANO(321/21).
ITERATIONS
40
Occupied
3 1 1 0
End of input
&MOTRA &END
Title
H2O molecule
LumOrb
Frozen
1 0 0 0
End of input
&GUGA &END
Title
H2O molecule
Electrons
8
Spin
1
Inactive
2 1 1 0
Active
0 0 0 0
CiAll
1
End of Input
&MRCI &END
Title
H2O molecule
SDCI
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 18:32:27 2020
*
#>> 1
#> POTNUC="9.643629410297"/12
#> SEWARD_MLTPL1X="0.061745426713"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.299149271243"/5
#>> 2
#> SCF_ITER="6"/8
#> E_SCF="-75.899656504929"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.801928979437"/5
#> MLTPL__2[0]="1.534079279886"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.304415065625"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.229664214262"/5
#>> 3
#>> 4
#> GUGA_CHKSUM="56.898979485566"/8
#> GUGA_CHKSUM="35.002825568461"/8
#>> 5
#> CI_DIAG2="1.460361885008"/8
#> E_MRSDCI="-75.939000231901"/8
#> CI_DENS1="1.991991756695"/5
>>EOF
|
