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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
LDA
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="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.938627594700"/5
#> SEWARD_ATTRACT="-6.991000244225"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-75.990993221390"/4
#> DFT_ENERGY="-8.975475656361"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.798805531047"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.560362925187"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.086081931320"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.474280993867"/2
>>EOF
|
