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*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ANO-L-VTZP
* Symmetry: c1
* Features tested: SEWARD(RICD),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy & R. Lindh
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/ANO-L-VTZP
* level of theory.
*-------------------------------------------------------------------------------
> IF ( $MOLCAS_NPROCS != 1)
> EXIT 36
> ENDIF
>> export MOLCAS_PRINT=VERBOSE
&Gateway
Title= Water, ANO-L-VTZP basis set
Coord
3
H 0.75721767 0.00000000 -0.45518577
H -0.75721767 0.00000000 -0.45518577
O 0.00000000 0.00000000 0.13468836
Basis= ANO-L-VTZP
Group=noSym
RICD
>>> Do While
*-------------------------------------------------------------------------------
&SEWARD
*-------------------------------------------------------------------------------
&SCF
Title= Water, ANO-L-VTZP basis set
ITERATIONS= 20, 20
THREsholds= 1.0d-10 1.0d-6 0.5d-7 0.2d-5
*-------------------------------------------------------------------------------
&MBPT2
Grdt
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
>>> End Do
>>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="9.170334092431"/12
#>> 2
#> POTNUC="9.170334092431"/6
#> SEWARD_MLTPL1X="1.430934013998"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.598723615773"/5
#>> 3
#> SCF_ITER="12"/8
#> E_SCF="-76.065622550588"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.777805146020"/2
#> MLTPL__2[0]="1.903197735607"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.815656760898"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.087540974709"/2
#>> 4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.725661079299"/2
#> MLTPL__2[0]="1.961605101243"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="-1.865203936456"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.096401164787"/2
#> E_MP2="-76.324385066068"/4
#> HF_REF_WEIGHT="0.940600198634"/4
#>> 5
#> GRAD[0]="0.000000120117"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="-0.000018208248"/6
#> GRAD[3]="-0.000000120117"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000018208248"/6
#> GRAD[6]="-0.000000000000"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="0.000036416496"/6
#>> 6
#> GEO_ITER="1"/8
#> POTNUC="9.170401458169"/6
#> SEWARD_MLTPL1X="1.430980673820"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-5.598742581301"/5
#> SCF_ITER="7"/8
#> E_SCF="-76.065623700471"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.777763180923"/2
#> MLTPL__2[0]="1.903457402681"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.815662897503"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.087794505178"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.725624722633"/2
#> MLTPL__2[0]="1.961855429028"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-1.865207074579"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.096648354448"/2
#> E_MP2="-76.324385064513"/4
#> HF_REF_WEIGHT="0.940600947346"/4
#>> 7
>>EOF
|
