Attachment 1473810 Details for Bug 1613082 – Input example, sorry I can't share my actual molecule here but this is a department policy

Input example, sorry I can't share my actual molecule here but this is a department policy

CoL3H2O.inp (text/plain), 2.08 KB, created by Henrique C. S. Junior on 2018-08-07 00:18:22 UTC

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Creator: Henrique C. S. Junior

Created: 2018-08-07 00:18:22 UTC

Size: 2.08 KB

patch

obsolete

>&GLOBAL
> PROJECT Co-L3-H2O_2
> RUN_TYPE VIBRATIONAL_ANALYSIS
> PRINT_LEVEL MEDIUM
>&END GLOBAL
>
>&VIBRATIONAL_ANALYSIS
> INTENSITIES
> NPROC_REP 4
> DX 0.001
>   &PRINT
>     &PROGRAM_RUN_INFO ON
>     &END
>   &END
>&END
>
>&FORCE_EVAL
> METHOD QS
>
> &DFT
>  CHARGE 0
>  UKS T
>  MULTIPLICITY 7
>  BASIS_SET_FILE_NAME  GTH_BASIS_SETS
>  POTENTIAL_FILE_NAME  POTENTIAL
>  &PRINT
>     &MOMENTS
>       PERIODIC FALSE
>     &END
>  &END
>
>  &MGRID
>   NGRIDS 4
>   CUTOFF 500
>   REL_CUTOFF 60
>  &END MGRID
>
>  &XC
>   &XC_FUNCTIONAL PBE
>   &END XC_FUNCTIONAL
>  &END XC
>  &SCF
>    &OT T
>       MINIMIZER CG
>    &END OT
>    EPS_SCF 1.0E-8
>    SCF_GUESS RESTART
>    MAX_SCF 2000
>    &OUTER_SCF
>      EPS_SCF 1.0E-8
>      MAX_SCF 6
>    &END
>  &END SCF
> &END DFT
>
> &SUBSYS
>  &COORD
> Co         6.3708100664       -0.0016209572        0.0164114184
> Co         3.9787048473        4.0149182678        5.8039583234
>  O         1.4369303437        1.1268081654        9.8389960903
>  O         4.0661616750        5.2081753157        7.5228179642
>  O         6.4583836112        6.8317837455        1.7353729665
>  O         3.8289147174        2.8865180004        4.0516823984
>  H         0.7301999533        0.8540751823        9.2343835617
>  H         4.8026487070        5.1570477148        8.1518043119
>    **************************COORDINATES HERE **************************
>  &END COORD
>
>   &KIND H
>    BASIS_SET DZVP-MOLOPT-SR-GTH
>    POTENTIAL GTH-PBE-q1
>   &END KIND
>
>   &KIND C
>    BASIS_SET DZVP-MOLOPT-SR-GTH
>    POTENTIAL GTH-PBE-q4
>   &END KIND
>
>   &KIND N
>    BASIS_SET DZVP-MOLOPT-SR-GTH
>    POTENTIAL GTH-PBE-q5
>   &END KIND
>
>   &KIND O
>    BASIS_SET DZVP-MOLOPT-SR-GTH
>    POTENTIAL GTH-PBE-q6
>   &END KIND
>
>    &KIND  Co
>      BASIS_SET  DZVP-MOLOPT-SR-GTH
>      POTENTIAL  GTH-PBE-q17
>      &BS
>        &ALPHA
>          NEL -2  -2
>          L    0   2
>          N    4   3
>        &END
>        &BETA
>          NEL -2  -5
>          L    0   2
>          N    4   3
>        &END
>      &END
>    &END KIND
>  &CELL
>    ABC   12.685 8.027 12.524       
>    ALPHA_BETA_GAMMA  90.00000  112.456  90.00000       
>  &END CELL
> &END SUBSYS
>
>&END FORCE_EVAL 
>

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