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*-------------------------------------------------------------------------------
* Molecule: Acrolein
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested: acCD-4 in SEWARD, SCF, FNO-MP2, FNO-CCSD
* Responsible person: F. Aquilante
* Comments: Test of "Frozen Natural Orbital" (FNO) MP2 and CCSD
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
>export MOLCAS_THR=2
&SEWARD &END
Title
acrolein
*------------------------------------------------------
RICD
acCD
CDthr
1.0d-4
SHAC
*------------------------------------------------------
Basis set
O.cc-pVDZ....
O -1.808864 -0.137998 0.000000 /Angstrom
End of basis
Basis set
C.cc-pVDZ....
C1 1.769114 0.136549 0.000000 /Angstrom
C2 0.588145 -0.434423 0.000000 /Angstrom
C3 -0.695203 0.361447 0.000000 /Angstrom
End of basis
Basis set
H.cc-pVDZ....
H1 -0.548852 1.455362 0.000000 /Angstrom
H2 0.477859 -1.512556 0.000000 /Angstrom
H3 2.688665 -0.434186 0.000000 /Angstrom
H4 1.880903 1.213924 0.000000 /Angstrom
End of basis
End of input
*------------------------------------------------------
&SCF &END
Title
acrolein
Occupied
15
ChoInput
NoLK
EndChoInput
End of input
*-------------------------------------------------------------------------------
&MBPT2 &END
FNOmp2
0.4
DoMP2
End of input
*-------------------------------------------------------------------------------
&CHCC &END
End of input
*-------------------------------------------------------------------------------
>>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="102.496889872072"/12
#> SEWARD_MLTPL1X="-3.418257559014"/5
#> SEWARD_KINETIC="29.214928025013"/5
#> SEWARD_ATTRACT="-66.650087538283"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-190.776370898769"/4
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="1.332846905939"/2
#> MLTPL__1[1]="0.371793021571"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-2.664072298105"/2
#> MLTPL__2[1]="-0.923994370358"/2
#> MLTPL__2[2]="0.000000000000"/2
#> MLTPL__2[3]="3.296718366071"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.632646067966"/2
#>> 3
#> E_MP2="-191.229548576858"/4
#> HF_REF_WEIGHT="0.861664327044"/4
#>> 4
#> CHCCENE="-0.462620150938"/6
#> E_CHCC="-0.462620150938"/6
#> E_HYPE="-191.238991049706"/6
>>EOF
|
