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| subroutine | ukrmol_routines::PRTINF (ITAPE, IWRITE, NSYMT, NBFT, CLMQTYPE, jsum) |
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| subroutine | ukrmol_routines::GTGETAB (IWRITE, ITAPE, NCONTRAS, NPRCONT, ICONTRNO, CSYMBOL, ISYMBNUM, ngnuc, CANGULAR, cscatter, nnuc, cnucname, XPONENT, XCONTCOF, XCONTCOFNN, NSYMABF, ISYMABF, ITRAN, CTRAN, LTRAN, LSABFTAB, ZSCATCFN, ZSCATSFN, MAXSFN) |
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| subroutine | ukrmol_routines::GPSPLIT (NBFT, NRI, NSM, ZSCATSFN, NBFTARG, NSYM) |
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| subroutine | ukrmol_routines::NORMAL (NSYM, NBFT, XNORM, IWRITE, NORDINTS, LTRI, ITAPE, NFTTAIL, ZTAIL) |
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| subroutine | ukrmol_routines::READ_MOLECULE_BASIS (iunit, nfttail, ztail, CANGULAR, CHARGNUC, CNUCNAME, CONTCOFNN, CTRANNN, EXPONT, IC, ICONTNO, IPRCNPT, ITRAN, LSABFTAB, MAX_L, NCONTRAS, NGREAD, NNUC, NSYMABF, NUCIND, XNUC, YNUC, ZNUC) |
| | This routine reads-in the MOLECULE basis set of symmetry adapted contracted spherical GTOs. The type and amount of output data has been chosen to allow (in ukrmol_basis_data) the conversion of molecular orbital coefficients from the MOLECULE format to any other format (in our case we convert to the basis of contracted spherical GTOs). However, this routine performs more than just reading of the MOLECULE basis set. It also normalizes the coefficients for the symmetry adapted functions calculating the self-overlaps of the symmetry-adapted functions. These self-overlaps take into account the possible presence of tails which are subtracted in that case. It is these normalized symmetry-adapted coefficients which together with the GTO basis set data allow for the conversion of molecular orbital coefficients between MOLECULE and any other basis. This routine has been written assembling together some routines taken from SWORD and GAUSPROP. More...
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