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*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ANO-L-VTZP
* Symmetry: c2v
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FC),ALASKA(NUMERICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of numerical gradients at the MBPT2(FC)/ANO-L-VTZP
* level of theory. The MBPT2(FC) optimized geometry is used. Thus,
* computed gradients must be negligible small (virtually zero) and
* 'slapaf' must report that the geometry is already converged.
*-------------------------------------------------------------------------------
>> export MOLCAS_PRINT=VERBOSE
>>export MOLCAS_NOCHECK=POTNUC
&SEWARD &END
Title
Water, ANO-L-VTZP basis set
NoPack
Symmetry
x y
Basis set
H.ANO-L-VTZP
H 0.75721767 0.00000000 -0.45518577 Angstrom
End of basis
Basis set
O.ANO-L-VTZP
O 0.00000000 0.00000000 0.13468836 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Water, ANO-L-VTZP basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Frozen
1 0 0 0
End of input
*-------------------------------------------------------------------------------
&ALASKA
Numerical
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>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
#> SEWARD_MLTPL1X="1.430934013027"/5
#> SEWARD_KINETIC="0.633392170099"/5
#> SEWARD_ATTRACT="-7.582552417512"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-76.065622684065"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.777804948459"/5
#> MLTPL__2[0]="1.903197842922"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.815656604001"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.087541238920"/5
#>> 3
#> E_MP2="-76.324385465673"/8
#> HF_REF_WEIGHT="0.940600162908"/8
#>> 4
#> GRAD[0]="-0.000014935017"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000015542590"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000031085181"/6
#>> 5
#>> 6
#> GEO_ITER="1"/8
#> SEWARD_MLTPL1X="1.430945122649"/5
#> SEWARD_KINETIC="0.633391016733"/5
#> SEWARD_ATTRACT="-7.582445009408"/5
#> SCF_ITER="7"/8
#> E_SCF="-76.065621324840"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.777818519645"/5
#> MLTPL__2[0]="1.903180507006"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.815691606539"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.087488900467"/5
#> E_MP2="-76.324385464038"/8
#> HF_REF_WEIGHT="0.940599102183"/8
#>> 7
>>EOF
|
