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|
*-------------------------------------------------------------------------------
* Molecule: CH4
* Basis: Primitive inline
* Symmetry: D2
* Features tested: SEW,SCF,MOTRA,GUGA,MRCI,GENANO
* Responsible person: P.-O. Widmark 041227
* Comments: Test of GENANO
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Methane molecule
Symmetry
xy yz
expert
Basis set
C..... / inline
6.0 2
9 9
5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490
.51190000 .15659000
1. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1. 0.
0. 0. 0. 0. 0. 0. 0. 0. 1.
5 5
18.841800 4.1592400 1.2067100 .38554000 .12194000
1. 0. 0. 0. 0.
0. 1. 0. 0. 0.
0. 0. 1. 0. 0.
0. 0. 0. 1. 0.
0. 0. 0. 0. 1.
3 3
1.2838000 .34400000 .09220000
1. 0. 0.
0. 1. 0.
0. 0. 1.
C 0.000000 0.000000 0.000000
End of basis
Basis set
H..... / inline
1.0 1
6 6
82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100
1. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0.
0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 1. 0.
0. 0. 0. 0. 0. 1.
3 3
1.6625000 .41560000 .10390000
1. 0. 0.
0. 1. 0.
0. 0. 1.
H 1.190 1.190 1.190
End of basis
NoCD
End of input
*-----------------------------------------------------------------------
&SCF &END
Title
Methane molecule, start orbitals
ITERATIONS
20, 20
Occupied
2 1 1 1
End of input
*-----------------------------------------------------------------------
&MOTRA &END
Title
Methane molecule.
LumOrb
End of input
*-----------------------------------------------------------------------
&GUGA &END
Title
Methane molecule.
Electrons
8
Spin
1
Inactive
1 1 1 1
Active
0 0 0 0
CiAll
1
End of Input
*-----------------------------------------------------------------------
&MRCI &END
Title
Methane molecule
SDCI
End of input
*-----------------------------------------------------------------------
>>RM $Project.OrdInt
*-----------------------------------------------------------------------
>>COPY $Project.OneInt ONE001
>>COPY $Project.OneInt ONE002
>>COPY $Project.RunFile RUN001
>>COPY $Project.RunFile RUN002
>>COPY $Project.ScfOrb NAT001
>>COPY $Project.CiOrb NAT002
&GENANO &END
Title
Carbon atom
Project
sets
2
Center
C
Weights
0.5 0.5
end of input
*-----------------------------------------------------------------------
>>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 14:50:51 2020
*
#>> 1
#> POTNUC="13.426661179925"/12
#> SEWARD_MLTPL1X="0.000034090197"/5
#> SEWARD_KINETIC="7860.952950000006"/5
#> SEWARD_ATTRACT="-695.068407037890"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-40.212928492828"/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]="-0.000000000000"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000000000000"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000000000000"/5
#>> 3
#>> 4
#> GUGA_CHKSUM="57.398979485566"/8
#> GUGA_CHKSUM="32.588612006088"/8
#>> 5
#> CI_DIAG2="0.864981307020"/8
#> E_MRSDCI="-40.410377611837"/8
#> CI_DENS1="1.977737859043"/5
#>> 6
#> GENANO_CHKSUM="4.097444302920"/5
>>EOF
|
