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|
*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ano-s(dzp)
* Symmetry: c2v
* Features tested: SCF(SD) and SCF(D)
* Responsible person: P.-O. Widmark 041227
* Comments: Test includes small disk and core option
*-------------------------------------------------------------------------------
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
&SCF &END
Disk
0 0
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
>export MOLCAS_DISK=15
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
&SCF &END
Core
Disk
111 512
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.607231542405"/5
#> SEWARD_ATTRACT="-7.471558526805"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.045941569832"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.760181475819"/5
#> MLTPL__2[0]="2.236025750143"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.936791391980"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.299234358162"/5
#>> 3
#> POTNUC="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.607231542405"/5
#> SEWARD_ATTRACT="-7.471558526805"/5
#>> 4
#> SCF_ITER="3"/8
#> E_SCF="-76.045941569833"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.760181750318"/5
#> MLTPL__2[0]="2.236024445178"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.936791153248"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.299233291930"/5
#>> 5
#> POTNUC="9.157115793306"/12
#> SEWARD_MLTPL1X="-1.481499738422"/5
#> SEWARD_KINETIC="0.607231542405"/5
#> SEWARD_ATTRACT="-7.471558526805"/5
#>> 6
#> SCF_ITER="13"/8
#> E_SCF="-76.045941569833"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.760181705248"/5
#> MLTPL__2[0]="2.236023865316"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.936791096094"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.299232769221"/5
>>EOF
|
