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*-------------------------------------------------------------------------------
* Molecule: Ethylene (C2H4)
* Basis: ANO-L-VDZP
* Symmetry: c1
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FC),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical gradients at the MBPT2(FC)/ANO-L-VDZP
* 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_MEM=512
&SEWARD &END
Title
Ethylene, ANO-L-VDZP basis set
NoPack
Basis set
H.ANO-L-VDZP
H1 0.93807933 -1.24442493 0.00000000 Angstrom
H2 0.93807933 1.24442493 0.00000000 Angstrom
H3 -0.93807933 -1.24442493 0.00000000 Angstrom
H4 -0.93807933 1.24442493 0.00000000 Angstrom
End of basis
Basis set
C.ANO-L-VDZP
C1 0.00000000 -0.67683806 0.00000000 Angstrom
C2 0.00000000 0.67683806 0.00000000 Angstrom
End of basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
Ethylene, ANO-L-VDZP basis set
ITERATIONS
20, 20
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
Frozen
2
End of input
*-------------------------------------------------------------------------------
&ALASKA
Show
*-------------------------------------------------------------------------------
&SLAPAF
Iterations
1
>>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="32.925432224026"/12
#> SEWARD_MLTPL1X="1.772713018075"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-6.036898556871"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-78.053396769150"/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]="1.399461235601"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.792528566177"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.191989801779"/5
#>> 3
#> 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]="1.326997395080"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.526327672543"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.853325067623"/5
#> E_MP2="-78.321868480555"/8
#> HF_REF_WEIGHT="0.903684429407"/8
#>> 4
#> GRAD[0]="-0.000000118472"/6
#> GRAD[1]="0.000000266725"/6
#> GRAD[2]="0.0"/6
#> GRAD[3]="-0.000000118472"/6
#> GRAD[4]="-0.000000266725"/6
#> GRAD[5]="0.0"/6
#> GRAD[6]="0.000000118472"/6
#> GRAD[7]="0.000000266725"/6
#> GRAD[8]="0.0"/6
#> GRAD[9]="0.000000118472"/6
#> GRAD[10]="-0.000000266725"/6
#> GRAD[11]="0.0"/6
#> GRAD[12]="-0.000000000000"/6
#> GRAD[13]="-0.000000092128"/6
#> GRAD[14]="0.0"/6
#> GRAD[15]="0.000000000000"/6
#> GRAD[16]="0.000000092128"/6
#> GRAD[17]="0.0"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="32.925424725539"/6
#> SEWARD_MLTPL1X="1.772712575141"/5
#> SEWARD_KINETIC="0.611297418796"/5
#> SEWARD_ATTRACT="-6.036897299573"/5
#> SCF_ITER="2"/8
#> E_SCF="-78.053396737509"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.399455561940"/5
#> MLTPL__2[1]="-0.000000000002"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.792536531028"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.191992092968"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.326991804108"/5
#> MLTPL__2[1]="-0.000000000002"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.526335249498"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.853327053606"/5
#> E_MP2="-78.321868479638"/8
#> HF_REF_WEIGHT="0.903684400142"/8
#>> 6
>>EOF
|
