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*-------------------------------------------------------------------------------
* Molecule: Ethylene (C2H4)
* Basis: ANO-L-VDZP
* Symmetry: c1
* Features tested: SEWARD(CONVENTIONAL),SCF,MBPT2(FULL),ALASKA(ANALYTICAL)
* Responsible person: Victor P. Vysotskiy
* Comments: SP calculation of analytical 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_MEM=512
&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
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
Grdt
Frozen
0 0 0 0 0 0 0 0
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="32.958970150732"/12
#> SEWARD_MLTPL1X="1.947653387214"/5
#> SEWARD_KINETIC="0.597582512850"/5
#> SEWARD_ATTRACT="-8.356299253660"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-78.053579568131"/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]="1.392190186688"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.789428424906"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.181618611595"/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]="1.321852616756"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.523991902304"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.845844519060"/5
#> E_MP2="-78.327328720655"/8
#> HF_REF_WEIGHT="0.903586776980"/8
#>> 4
#> GRAD[0]="-0.000000166439"/6
#> GRAD[1]="0.000000199266"/6
#> GRAD[2]="-0.000001198793"/6
#>> 5
#> GEO_ITER="1"/8
#> POTNUC="32.958973221008"/6
#> SEWARD_MLTPL1X="1.947653236300"/5
#> SEWARD_KINETIC="0.597582516516"/5
#> SEWARD_ATTRACT="-8.356297853960"/5
#> SCF_ITER="2"/8
#> E_SCF="-78.053579589134"/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]="1.392187132825"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.789429982647"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-3.181617115472"/5
#> 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]="1.321850031558"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.523994030265"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.845844061823"/5
#> E_MP2="-78.327328718744"/8
#> HF_REF_WEIGHT="0.903586796851"/8
#>> 6
>>EOF
|
