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|
*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: from mb tp vtzp
* Features tested: EXPBAS
* Responsible person: P.-O. Widmark 080417
*-------------------------------------------------------------------------------
&GATEWAY
coord
3
O 0.000000 0.000000 0.000000
H1 0.587700 0.759100 0.000000
H2 0.587700 -0.759100 0.000000
basis
ANO-RCC-MB
NoCD
&SEWARD
&SCF
Title
H2O molecule in minimal basis set.
>>COPY $Project.ScfOrb INP1
>>COPY $Project.RunFile RUNFIL1
>>RM $Project.RunFile
&GATEWAY
coord
3
O 0.000000 0.000000 0.000000
H1 0.587700 0.759100 0.000000
H2 0.587700 -0.759100 0.000000
basis
ANO-RCC-VTZP
NoCD
&SEWARD
&SCF
Title
H2O molecule in DZP basis set.
>>COPY $Project.RunFile RUNFIL2
>>COPY INP1 INPORB
>>RM $Project.RunFile
&EXPBAS
>>COPY $Project.ExpOrb INPORB
&GATEWAY
coord
3
O 0.000000 0.000000 0.000000
H1 0.587700 0.759100 0.000000
H2 0.587700 -0.759100 0.000000
basis
ANO-RCC-VTZP
NoCD
&SEWARD
&SCF
Title
H2O molecule in DZP basis set with start vectors.
LumOrb
>>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="9.168060525657"/12
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.188203467034"/5
#> POTNUC="9.168060525657"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.432432997680"/5
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-75.996532243585"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.868664138350"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.033109783271"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.330986289176"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.364096072447"/5
#>> 4
#> POTNUC="9.168060525657"/12
#>> 5
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.188203467034"/5
#> POTNUC="9.168060525657"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.432432997680"/5
#>> 6
#> SCF_ITER="16"/8
#> E_SCF="-76.117746616618"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.777889550812"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.102061641409"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.907048820103"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.804987178694"/5
#>> 7
#>> 8
#> POTNUC="9.168060525657"/12
#>> 9
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="158062.425000000076"/5
#> SEWARD_ATTRACT="-4145.188203467034"/5
#> POTNUC="9.168060525657"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.404288386289"/5
#> SEWARD_ATTRACT="-62.432432997680"/5
#>> 10
#> SCF_ITER="10"/8
#> E_SCF="-76.117746616611"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.777889170813"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.102061337057"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.907048698103"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.804987361046"/5
>>EOF
|
