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|
*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: def-SV(P), def-SVP
* Symmetry: C1, Cs, C2v
* Features tested: SEWARD (Option: RI,out-of-core), SCF, DFT
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
>export MOLCAS_PRINT=VERBOSE
&Seward
Title
Comparison to Turbomole
Basis set
H.def-SV(P)...
H1 1.43445000 1.11084200 0.00000000
H2 -1.43445000 1.11084200 0.00000000
End of Basis
Basis set
O.def-SV(P)...
O 0.0 0.0 0.0
End of Basis
RIJ
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
5
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -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
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
5
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Symmetry
z
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -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
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
4 1
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&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
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
3 1 1 0
KSDFT
LDA
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -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
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
5
KSDFT
B3LYP
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&Seward
Title
Comparison to Turbomole
Symmetry
z
Basis set
H.def-SVP...
H1 1.43445000 1.11084200 0.00000000
H2 -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
FOOC - force out-of-core test of the RI algorithm
End of Input
&SCF
Occupation
4 1
KSDFT
B3LYP
ChoInput
Algo
3
EndChoInput
End of input
>> RM $Project.RunFile
&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
FOOC - force out-of-core test of the RI algorithm
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 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
* Sun Feb 6 09:31:39 2022
*
#>> 1
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-75.776728865029"/4
#> DFT_ENERGY="-8.773626066399"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000004"/2
#> MLTPL__1[1]="0.869328326518"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="1.602567206272"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-0.064051875081"/2
#> MLTPL__2[4]="0.000000000000"/2
#> MLTPL__2[5]="-1.538515331190"/2
#>> 3
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 4
#> SCF_ITER="12"/8
#> E_SCF="-75.990993221404"/4
#> DFT_ENERGY="-8.975475721237"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000003"/2
#> MLTPL__1[1]="0.798805470099"/2
#> MLTPL__1[2]="-0.000000000000"/2
#> MLTPL__2[0]="1.560362868672"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.000000000002"/2
#> MLTPL__2[3]="-0.086081936872"/2
#> MLTPL__2[4]="0.000000000001"/2
#> MLTPL__2[5]="-1.474280931800"/2
#>> 5
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 6
#> SCF_ITER="12"/8
#> E_SCF="-75.990993221400"/4
#> DFT_ENERGY="-8.975475721233"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000007"/2
#> MLTPL__1[1]="0.798805470096"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.560362868667"/2
#> MLTPL__2[1]="0.000000000005"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.086081936865"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.474280931801"/2
#>> 7
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.938627594700"/5
#> SEWARD_ATTRACT="-6.991000244225"/5
#>> 8
#> 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
#>> 9
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 10
#> SCF_ITER="11"/8
#> E_SCF="-76.349558776836"/4
#> DFT_ENERGY="-7.564590506959"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.778292458231"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.540417987546"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.083996476008"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.456421511539"/2
#>> 11
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.969225931578"/5
#> SEWARD_ATTRACT="-6.090202608243"/5
#>> 12
#> SCF_ITER="11"/8
#> E_SCF="-76.349558776837"/4
#> DFT_ENERGY="-7.564590506959"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.778292458232"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.540417987546"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.083996476008"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.456421511538"/2
#>> 13
#> POTNUC="9.167484591885"/12
#> SEWARD_MLTPL1X="1.434450000000"/5
#> SEWARD_KINETIC="0.938627594700"/5
#> SEWARD_ATTRACT="-6.991000244225"/5
#>> 14
#> SCF_ITER="11"/8
#> E_SCF="-76.349558776837"/4
#> DFT_ENERGY="-7.564590508180"/6
#> NQ_DENSITY="10"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.778292456290"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.540417984528"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.083996475823"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-1.456421508705"/2
>>EOF
|
