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|
* Molecule: Fe-Porphyrine
* Basis: ANO-RCC-MB, Fe.ANO-RCC-VDZP
* RASSCF: conventional
*
* Check if the FCIDUMP for NECI communication works.
*
>>> EXPORT MOLCAS_MEM=768Mb
&GATEWAY
RICD
CSPF
Coord
29
Angstrom
Fe 0.000000 0.000000 0.000000
N 1.406727 1.406727 0.000000
N -1.406727 1.406727 0.000000
N 1.406727 -1.406727 0.000000
N -1.406727 -1.406727 0.000000
C -0.000000 3.400142 0.000000
C -0.000000 -3.400142 0.000000
C 3.400142 -0.000000 0.000000
C -3.400142 -0.000000 0.000000
C 1.222770 2.760387 0.000000
C -1.222770 2.760387 0.000000
C 1.222770 -2.760387 0.000000
C -1.222770 -2.760387 0.000000
C 2.760387 1.222770 0.000000
C -2.760387 1.222770 0.000000
C 2.760387 -1.222770 0.000000
C -2.760387 -1.222770 0.000000
H 0.000000 4.482672 0.000000
H 0.000000 -4.482672 0.000000
H 4.482672 0.000000 0.000000
H -4.482672 0.000000 0.000000
H 2.181081 3.277651 0.000000
H -2.181081 3.277651 0.000000
H 2.181081 -3.277651 0.000000
H -2.181081 -3.277651 0.000000
H 3.277651 2.181081 0.000000
H -3.277651 2.181081 0.000000
H 3.277651 -2.181081 0.000000
H -3.277651 -2.181081 0.000000
basis
ANO-RCC-MB, Fe.ANO-RCC-VDZP
group
full
&SEWARD
&RASSCF
DMPOnly
spin
5
Symmetry
4
nactel
14 0 0
inactive
16 14 14 9 5 1 1 2
ras2
5 0 0 3 0 4 4 0
>>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="1535.601332900396"/12
#>> 2
#> SEWARD_MLTPL1X="0.000000498645"/5
#> SEWARD_KINETIC="6474397.500000002794"/5
#> SEWARD_ATTRACT="-86219.196732219410"/5
#> POTNUC="1535.601332900396"/12
#> SEWARD_MLTPL1X="0.025708674897"/5
#> SEWARD_KINETIC="349.253481274546"/5
#> SEWARD_ATTRACT="-706.627666379218"/5
#>> 3
#> TWOEL_INTEGRAL_ELEMENT_INPUT[0]="0.184806038990"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[1]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[2]="0.008431293367"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[3]="0.171572735147"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[4]="0.000000000000"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[5]="0.242939496666"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[6]="0.001699747526"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[7]="-0.000000000000"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[8]="-0.003267164020"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[9]="0.006981750228"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[10]="-0.000000000000"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[11]="-0.004284748447"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[12]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[13]="0.0"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[14]="0.008497870194"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[15]="0.166205782340"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[16]="0.000000000000"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[17]="0.207424000849"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[18]="0.003661031552"/8
#> TWOEL_INTEGRAL_ELEMENT_INPUT[19]="-0.000000000000"/8
#> CORE_ENERGY="-1925.722692874133"/8
#> ORBITAL_ENERGY="-0.596550000000"/8
#> FOCK_ELEMENT="-2.842043970511"/8
#> TWOEL_INTEGRAL_ELEMENT="0.184806038990"/8
>>EOF
|
