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*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ANO-L [2s1p/1s]
* Symmetry: C2v
* Features tested: Cholesky decomposition (seward),
* SCF.
* Responsible person: F. Aquilante
* Comments: The decomposition and SCF are run with "user-defined" settings and
* this test should insensitive to changes in default settings.
*-------------------------------------------------------------------------------
&SEWARD &END
Title
water C2v
Symmetry
x z
Molecule
ChoInput
thrcom
1.0D-8
Print
0
Buffer size
1000000
ThrDiagonal
0.0D0
Dmp1
1.0D0
Dmp2
1.0D1
Span
1.0D-2
MinQualified
50
MaxQualified
100
ScreenDiagonal
Qualification algorithm
2
ThrNegative diagonals
-1.0D-13
WarNegative diagonals
-1.0D-10
TooNegative diagonals
-1.0D-8
NoAbsolute values used for diagonal screening
IOVector algorithm
3
Fractions for IOVector algorithm 3
2 3
EndChoInput
Basis set
H.ANO-L...1s.
H1 1.43445 1.110842 0.00000
End of basis
Basis set
O.ANO-L...2s1p.
O 0.000000 0.00000 0.00000
End of basis
End of input
&SCF &END
ChoInput
algorit
2
EndChoInput
Occupied
3 1 1 0
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="2.868900000000"/5
#> SEWARD_KINETIC="1.266057751751"/5
#> SEWARD_ATTRACT="-15.145750800056"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-75.940056516687"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.849624968521"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.312826209717"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.036284801906"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.349111011623"/5
>>EOF
|
