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*-------------------------------------------------------------------------------
* Molecule: Ethylene (C2H4)
* Basis: ANO-L-VDZP
* Symmetry: d2h
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FULL),ALASKA(NUMERICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of numerical gradients at the MBPT2(FULL)/ANO-L-VDZP
* level of theory. The MBPT2(FULL) 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
Ethylene, ANO-L-VDZP basis set
NoPack
Symmetry
X Y Z
Basis set
H.ANO-L-VDZP
H 0.93701036 -1.24350098 0.00000000 Angstrom
End of basis
Basis set
C.ANO-L-VDZP
C 0.00000000 -0.67605694 0.00000000 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Ethylene, ANO-L-VDZP basis set
ITERATIONS
20, 20
Occupied
3 1 2 1 1 0 0 0
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Frozen
0 0 0 0 0 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="1.947653386277"/5
#> SEWARD_KINETIC="0.597582512882"/5
#> SEWARD_ATTRACT="-8.356299262245"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-78.053579568246"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.392190187746"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.789428428163"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.181618615909"/5
#>> 3
#> E_MP2="-78.327328720615"/8
#> HF_REF_WEIGHT="0.903586777105"/8
#>> 4
#> GRAD[0]="0.000003097917"/6
#> GRAD[1]="-0.000004021926"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.000049364244"/6
#> GRAD[5]="0.0"/6
#>> 5
#>> 6
#> GEO_ITER="1"/8
#> SEWARD_MLTPL1X="1.947655989807"/5
#> SEWARD_KINETIC="0.597582429970"/5
#> SEWARD_ATTRACT="-8.356294116454"/5
#> SCF_ITER="6"/8
#> E_SCF="-78.053578017941"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.392290495867"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.789457533597"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.181748029463"/5
#> E_MP2="-78.327328718959"/8
#> HF_REF_WEIGHT="0.903585339384"/8
#>> 7
>>EOF
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