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*-------------------------------------------------------------------------------
* Molecule: Furan
* Basis: 3-21G
* Symmetry: Cs
* Features tested: SEW, SCF/HF, SCF/BLYP, MBPT2
* Responsible person: F. Aquilante 111121
* Comments: T1 amplitudes from Thouless formula
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Furan
RICD
Symmetry
x
Basis Set
C.3-21G.....
c1 0.71872028375833E+00 0.00000000000000E+00 0.98964830079253E+00 /Angstrom
c2 0.10931030207276E+01 0.00000000000000E+00 -.32446057539854E+00 /Angstrom
End Of Basis
Basis set
O.3-21G.....
O 0.00000000000000E+00 0.00000000000000E+00 -.11277333490793E+01 /Angstrom
End Of Basis
Basis Set
H.3-21G.....
h1 0.13807119172701E+01 0.00000000000000E+00 0.18553997074715E+01 /Angstrom
h2 0.20564129238643E+01 0.00000000000000E+00 -.83169967199091E+00 /Angstrom
End Of BAsis
End Of Input
&SCF &END
Title
Furan (blyp)
Charge
0
KSDFT
blyp
End of Input
>>>COPY $Project.ScfOrb $Project.blypOrb
>>>COPY $Project.GssOrb INPORB
&SCF &END
Title
Furan (HF)
Charge
0
LumOrb
End of Input
>>>COPY $Project.blypOrb INPORB
&MBPT2 &END
Title
mp2 with Thouless T1 amplitudes
T1AM
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="160.621942305906"/12
#> SEWARD_MLTPL1X="1.358184497438"/5
#> SEWARD_KINETIC="16.578973709734"/5
#> SEWARD_ATTRACT="-43.394268990620"/5
#>> 2
#> SCF_ITER="14"/8
#> E_SCF="-228.674397238437"/4
#> DFT_ENERGY="-31.580771594129"/6
#> NQ_DENSITY="35.999967641140"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.220220699934"/2
#> MLTPL__2[0]="4.372578075709"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-4.298032176584"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.074545899125"/2
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-227.346158606327"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.379397069940"/2
#> MLTPL__2[0]="5.553911860228"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-4.992085195378"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.561826664851"/2
#>> 4
#> E_MP2="-227.815381025190"/4
#> HF_REF_WEIGHT="0.849437156335"/4
>>EOF
|
