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*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: def-SVP
* Symmetry: C2v
* Features tested: SEWARD (Option: RI), SCF, DFT
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
&Seward
Title
Comparison to Turbomole
Symmetry
x z
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
End of Basis
Basis set
O.def-SVP...
O 0.0 0.0 0.0
End of Basis
RIJ
End of Input
&SCF
Occupation
3 1 1 0
KSDFT
B3LYP
ChoInput
Algo
3
EndChoInput
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="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.938627594700"/5
#> SEWARD_ATTRACT="-6.991000244225"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-76.349558776839"/4
#> DFT_ENERGY="-7.564590684467"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.778293969002"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.540419323695"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.083996441302"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.456422882393"/2
>>EOF
|
