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semi_empirical_parameters.F
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semi_empirical_parameters.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Default parameter sets for semi empirical models: sep%...
!> ass, asp, app, a.u. parameters for the SCP-NDDO calculations
!> ad, am, aq, a.u. parameters for the multipole approximation to
!> dd, qq a.u. the two-centre, two-electron integrals.
!> alp A**(-1) the exponents used to calculate the core-core
!> repulsion terms.
!> beta eV parameters for the two-centre, one-electron core
!> resonance integrals.
!> z the CORE charge on each element.
!> eheat kcal/mol the experimental heat of formation for each element.
!> eisol eV the calculated electronic energies for each element.
!> fn1 A*eV AM1/PM3 specific parameters
!> fn2 A**(-2) for the core-core repulsion
!> fn3 A interaction.
!> pre eV PDDG function
!> d A PDDG function
!> bfn1-3 special core-core interactions
!>
!> gdd, gpd, gsd, eV parameters for the Coulomb and exchange one-centre,
!> gp2, gpp, gsp, eV two-electron integrals.
!> gss, hsp eV
!> uss, upp, udd eV electron kinetic energy integrals.
!> sto_exponents a.u. the Slater exponents of the basis functions.
!>
!> all dimensions will be converted to a.u. at the end of the routines
!> \par History
!> BK (12.10.2004)
!> JGH (36.03.2006) added PDDG function
!> Samuele Giani - Teo (28.01.2008) : Parameters for PM6
!> Troy Van Voorhis (12.03.2015): Parameters for PM6-FM
!> Teodoro Laino [tlaino] - 03.2008 - University of Zurich: preparing for d-orbitals
!> \author JGH (14.08.2004)
! **************************************************************************************************
MODULE semi_empirical_parameters
USE input_constants, ONLY: &
do_method_am1, do_method_mndod, do_method_pchg, do_method_pdg, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1
USE kinds, ONLY: dp
USE periodic_table, ONLY: ptable
USE physcon, ONLY: angstrom,&
evolt,&
kcalmol
USE semi_empirical_par_utils, ONLY: calpar,&
convert_param_to_cp2k,&
valence_electrons
USE semi_empirical_types, ONLY: semi_empirical_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_parameters'
INTEGER, PARAMETER, PRIVATE :: nelem = 106
REAL(KIND=dp), DIMENSION(0:nelem, 0:nelem) :: xab_pm6, aab_pm6, xab_pm6fm, aab_pm6fm
PUBLIC :: mndo_default_parameter, &
am1_default_parameter, &
rm1_default_parameter, &
pdg_default_parameter, &
pm3_default_parameter, &
pm6_default_parameter, &
pm6fm_default_parameter, &
pcharge_default_parameter, &
pnnl_default_parameter
CONTAINS
! **************************************************************************************************
!> \brief Default parameter sets for semi empirical models: POINT_CHARGE
!> \param sep ...
!> \param z ...
! **************************************************************************************************
SUBROUTINE pcharge_default_parameter(sep, z)
TYPE(semi_empirical_type), POINTER :: sep
INTEGER :: z
sep%typ = do_method_pchg
sep%name = "CLASSICAL"
sep%eheat = 0.0_dp
sep%z = z
sep%defined = .TRUE.
CALL valence_electrons(sep, extended_basis_set=.FALSE.)
END SUBROUTINE pcharge_default_parameter
! **************************************************************************************************
!> \brief Default parameter sets for semi empirical models: MNDO
!> \param sep ...
!> \param z ...
!> \param itype ...
! **************************************************************************************************
SUBROUTINE mndo_default_parameter(sep, z, itype)
TYPE(semi_empirical_type), POINTER :: sep
INTEGER, INTENT(IN) :: z, itype
sep%typ = itype
sep%name = ptable(z)%name
sep%eheat = ptable(z)%heat_of_formation/kcalmol
sep%z = z
SELECT CASE (z)
CASE DEFAULT
CPABORT("invalid atomic number")
CASE (0)
sep%defined = .TRUE.
CASE (1)
!Hydrogen
sep%defined = .TRUE.
sep%alp = 2.5441341_dp
sep%beta(0) = -6.9890640_dp
sep%sto_exponents(0) = 1.3319670_dp
sep%uss = -11.9062760_dp
sep%gss = 12.8480000_dp
sep%ass = 1.0e-16_dp
sep%asp = 1.0e-16_dp
sep%app = 1.0e-16_dp
CASE (2)
CASE (3)
!Lithium
sep%defined = .TRUE.
sep%alp = 1.2083987_dp
sep%beta(0) = -0.1904126_dp
sep%beta(1) = -0.1904126_dp
sep%sto_exponents(0) = 0.4296141_dp
sep%sto_exponents(1) = 0.7554884_dp
sep%uss = -4.8578570_dp
sep%upp = -2.0266084_dp
sep%gss = 7.5947069_dp
sep%gsp = 6.7259856_dp
sep%gpp = 8.6596829_dp
sep%gp2 = 3.8714751_dp
sep%hsp = 5.0003381_dp
CASE (4)
!Beryllium
sep%defined = .TRUE.
sep%uss = -16.6023780_dp
sep%upp = -10.7037710_dp
sep%beta(0) = -4.0170960_dp
sep%beta(1) = -4.0170960_dp
sep%sto_exponents(0) = 1.0042100_dp
sep%sto_exponents(1) = 1.0042100_dp
sep%alp = 1.6694340_dp
sep%gss = 9.0000000_dp
sep%gsp = 7.4300000_dp
sep%gpp = 6.9700000_dp
sep%gp2 = 6.2200000_dp
sep%hsp = 1.2800000_dp
CASE (5)
!Boron
sep%defined = .TRUE.
sep%uss = -34.5471300_dp
sep%upp = -23.1216900_dp
sep%beta(0) = -8.2520540_dp
sep%beta(1) = -8.2520540_dp
sep%sto_exponents(0) = 1.5068010_dp
sep%sto_exponents(1) = 1.5068010_dp
sep%alp = 2.1349930_dp
sep%gss = 10.5900000_dp
sep%gsp = 9.5600000_dp
sep%gpp = 8.8600000_dp
sep%gp2 = 7.8600000_dp
sep%hsp = 1.8100000_dp
CASE (6)
!Carbon
sep%defined = .TRUE.
sep%uss = -52.2797450_dp
sep%upp = -39.2055580_dp
sep%beta(0) = -18.9850440_dp
sep%beta(1) = -7.9341220_dp
sep%sto_exponents(0) = 1.7875370_dp
sep%sto_exponents(1) = 1.7875370_dp
sep%alp = 2.5463800_dp
sep%gss = 12.2300000_dp
sep%gsp = 11.4700000_dp
sep%gpp = 11.0800000_dp
sep%gp2 = 9.8400000_dp
sep%hsp = 2.4300000_dp
CASE (7)
!Nitrogen
sep%defined = .TRUE.
sep%uss = -71.9321220_dp
sep%upp = -57.1723190_dp
sep%beta(0) = -20.4957580_dp
sep%beta(1) = -20.4957580_dp
sep%sto_exponents(0) = 2.2556140_dp
sep%sto_exponents(1) = 2.2556140_dp
sep%alp = 2.8613420_dp
sep%gss = 13.5900000_dp
sep%gsp = 12.6600000_dp
sep%gpp = 12.9800000_dp
sep%gp2 = 11.5900000_dp
sep%hsp = 3.1400000_dp
CASE (8)
!Oxygen
sep%defined = .TRUE.
sep%uss = -99.6443090_dp
sep%upp = -77.7974720_dp
sep%beta(0) = -32.6880820_dp
sep%beta(1) = -32.6880820_dp
sep%sto_exponents(0) = 2.6999050_dp
sep%sto_exponents(1) = 2.6999050_dp
sep%alp = 3.1606040_dp
sep%gss = 15.4200000_dp
sep%gsp = 14.4800000_dp
sep%gpp = 14.5200000_dp
sep%gp2 = 12.9800000_dp
sep%hsp = 3.9400000_dp
sep%ass = 1.0e-16_dp
sep%asp = 6.0_dp
sep%app = 1.0e-16_dp
CASE (9)
!Fluorine
sep%defined = .TRUE.
sep%uss = -131.0715480_dp
sep%upp = -105.7821370_dp
sep%beta(0) = -48.2904660_dp
sep%beta(1) = -36.5085400_dp
sep%sto_exponents(0) = 2.8484870_dp
sep%sto_exponents(1) = 2.8484870_dp
sep%alp = 3.4196606_dp
sep%gss = 16.9200000_dp
sep%gsp = 17.2500000_dp
sep%gpp = 16.7100000_dp
sep%gp2 = 14.9100000_dp
sep%hsp = 4.8300000_dp
CASE (10)
CASE (11)
!Sodium
sep%defined = .TRUE.
sep%uss = -5.1235942_dp
sep%upp = -3.0124713_dp
sep%beta(0) = -1.4916657_dp
sep%beta(1) = -0.2208233_dp
sep%sto_exponents(0) = 0.8213124_dp
sep%sto_exponents(1) = 1.0303270_dp
sep%alp = 5.9940638_dp
sep%gss = 6.9934520_dp
sep%gsp = 5.4380530_dp
sep%gpp = 6.9285408_dp
sep%gp2 = 2.4299952_dp
sep%hsp = 3.1374231_dp
CASE (12)
!Magnesium
sep%defined = .TRUE.
sep%uss = -14.8057921_dp
sep%upp = -12.7545494_dp
sep%beta(0) = -0.0999626_dp
sep%beta(1) = -7.6952692_dp
sep%sto_exponents(0) = 0.9394811_dp
sep%sto_exponents(1) = 1.3103428_dp
sep%alp = 0.5354201_dp
sep%gss = 6.9632774_dp
sep%gsp = 8.2410934_dp
sep%gpp = 10.0000349_dp
sep%gp2 = 9.0593304_dp
sep%hsp = 0.7165063_dp
CASE (13)
!Aluminium
sep%defined = .TRUE.
sep%uss = -23.8070970_dp
sep%upp = -17.5198780_dp
sep%beta(0) = -2.6702840_dp
sep%beta(1) = -2.6702840_dp
sep%sto_exponents(0) = 1.4441610_dp
sep%sto_exponents(1) = 1.4441610_dp
sep%alp = 1.8688394_dp
sep%gss = 8.0900000_dp
sep%gsp = 6.6300000_dp
sep%gpp = 5.9800000_dp
sep%gp2 = 5.4000000_dp
sep%hsp = 0.7000000_dp
CASE (14)
!Silicon
sep%defined = .TRUE.
sep%uss = -37.0375330_dp
sep%upp = -27.7696780_dp
sep%beta(0) = -9.0868040_dp
sep%beta(1) = -1.0758270_dp
sep%sto_exponents(0) = 1.3159860_dp
sep%sto_exponents(1) = 1.7099430_dp
sep%alp = 2.2053160_dp
sep%gss = 9.8200000_dp
sep%gsp = 8.3600000_dp
sep%gpp = 7.3100000_dp
sep%gp2 = 6.5400000_dp
sep%hsp = 1.3200000_dp
CASE (15)
!Phosphorus
sep%defined = .TRUE.
sep%uss = -56.1433600_dp
sep%upp = -42.8510800_dp
sep%beta(0) = -6.7916000_dp
sep%beta(1) = -6.7916000_dp
sep%sto_exponents(0) = 2.1087200_dp
sep%sto_exponents(1) = 1.7858100_dp
sep%alp = 2.4152800_dp
sep%gss = 11.5600000_dp
sep%gsp = 10.0800000_dp
sep%gpp = 8.6400000_dp
sep%gp2 = 7.6800000_dp
sep%hsp = 1.9200000_dp
CASE (16)
!Sulphur
sep%defined = .TRUE.
sep%uss = -72.2422810_dp
sep%upp = -56.9732070_dp
sep%beta(0) = -10.7616700_dp
sep%beta(1) = -10.1084330_dp
sep%sto_exponents(0) = 2.3129620_dp
sep%sto_exponents(1) = 2.0091460_dp
sep%alp = 2.4780260_dp
sep%gss = 12.8800000_dp
sep%gsp = 11.2600000_dp
sep%gpp = 9.9000000_dp
sep%gp2 = 8.8300000_dp
sep%hsp = 2.2600000_dp
CASE (17)
!Chlorine
sep%defined = .TRUE.
sep%uss = -100.2271660_dp
sep%upp = -77.3786670_dp
sep%beta(0) = -14.2623200_dp
sep%beta(1) = -14.2623200_dp
sep%sto_exponents(0) = 3.7846450_dp
sep%sto_exponents(1) = 2.0362630_dp
sep%alp = 2.5422010_dp
sep%gss = 15.0300000_dp
sep%gsp = 13.1600000_dp
sep%gpp = 11.3000000_dp
sep%gp2 = 9.9700000_dp
sep%hsp = 2.4200000_dp
CASE (18)
CASE (19)
!Potassium
sep%defined = .TRUE.
sep%uss = -3.6401731_dp
sep%upp = -2.0249253_dp
sep%beta(0) = -0.1361851_dp
sep%beta(1) = -2.8142350_dp
sep%sto_exponents(0) = 0.7276039_dp
sep%sto_exponents(1) = 0.9871174_dp
sep%alp = 0.5616422_dp
sep%gss = 3.7939792_dp
sep%gsp = 6.4170233_dp
sep%gpp = 5.0972823_dp
sep%gp2 = 2.1945567_dp
sep%hsp = 1.5788130_dp
CASE (20)
!Calcium
sep%defined = .TRUE.
sep%uss = -12.3919094_dp
sep%upp = -9.9348289_dp
sep%beta(0) = -8.6404687_dp
sep%beta(1) = -9.9515712_dp
sep%sto_exponents(0) = 1.0034161_dp
sep%sto_exponents(1) = 1.3102564_dp
sep%alp = 0.4999997_dp
sep%gss = 6.5321649_dp
sep%gsp = 6.5424442_dp
sep%gpp = 6.4627059_dp
sep%gp2 = 6.3842472_dp
sep%hsp = 0.5789676_dp
CASE (21:29)
CASE (30)
!Zinc
sep%defined = .TRUE.
sep%uss = -20.8397160_dp
sep%upp = -19.6252240_dp
sep%beta(0) = -1.0000000_dp
sep%beta(1) = -2.0000000_dp
sep%sto_exponents(0) = 2.0473590_dp
sep%sto_exponents(1) = 1.4609460_dp
sep%alp = 1.5064570_dp
sep%gss = 11.8000000_dp
sep%gsp = 11.1820180_dp
sep%gpp = 13.3000000_dp
sep%gp2 = 12.9305200_dp
sep%hsp = 0.4846060_dp
CASE (31)
!Gallium
sep%defined = .TRUE.
sep%uss = -28.3044924_dp
sep%upp = -27.2063910_dp
sep%beta(0) = -3.9987435_dp
sep%beta(1) = -4.3146711_dp
sep%sto_exponents(0) = 0.6986316_dp
sep%sto_exponents(1) = 1.8386933_dp
sep%alp = 2.7577991_dp
sep%gss = 7.5468114_dp
sep%gsp = 10.4697612_dp
sep%gpp = 8.4599454_dp
sep%gp2 = 10.4251148_dp
sep%hsp = 1.0628013_dp
CASE (32)
!Germanium
sep%defined = .TRUE.
sep%uss = -33.9493670_dp
sep%upp = -27.4251050_dp
sep%beta(0) = -4.5164790_dp
sep%beta(1) = -1.7555170_dp
sep%sto_exponents(0) = 1.2931800_dp
sep%sto_exponents(1) = 2.0205640_dp
sep%alp = 1.9784980_dp
sep%gss = 9.8000000_dp
sep%gsp = 8.3000000_dp
sep%gpp = 7.3000000_dp
sep%gp2 = 6.5000000_dp
sep%hsp = 1.3000000_dp
CASE (33)
!Arsenic
sep%defined = .TRUE.
sep%uss = -38.6240790_dp
sep%upp = -33.4995395_dp
sep%beta(0) = -3.9998231_dp
sep%beta(1) = -4.9056176_dp
sep%sto_exponents(0) = 2.5614338_dp
sep%sto_exponents(1) = 1.6117315_dp
sep%alp = 1.9381219_dp
sep%gss = 6.7464011_dp
sep%gsp = 5.6174985_dp
sep%gpp = 6.9333925_dp
sep%gp2 = 6.3054798_dp
sep%hsp = 0.5994346_dp
CASE (34)
!Selenium
sep%defined = .TRUE.
sep%uss = -49.8117347_dp
sep%upp = -38.0475911_dp
sep%beta(0) = -12.4685178_dp
sep%beta(1) = -5.1744376_dp
sep%sto_exponents(0) = 0.7242956_dp
sep%sto_exponents(1) = 1.9267288_dp
sep%alp = 2.3513155_dp
sep%gss = 10.3549483_dp
sep%gsp = 5.2801360_dp
sep%gpp = 7.3611317_dp
sep%gp2 = 6.1897284_dp
sep%hsp = 0.5996560_dp
CASE (35)
!Bromine
sep%defined = .TRUE.
sep%uss = -99.98644050_dp
sep%upp = -75.67130750_dp
sep%beta(0) = -8.91710700_dp
sep%beta(1) = -9.94374000_dp
sep%sto_exponents(0) = 3.85430190_dp
sep%sto_exponents(1) = 2.19920910_dp
sep%alp = 2.44570510_dp
sep%gss = 15.03643948_dp
sep%gsp = 13.03468242_dp
sep%gpp = 11.27632539_dp
sep%gp2 = 9.85442552_dp
sep%hsp = 2.45586832_dp
CASE (36)
CASE (37)
!Rubidium
sep%defined = .TRUE.
sep%uss = -4.3098071_dp
sep%upp = -2.7381921_dp
sep%beta(0) = -2.2062173_dp
sep%beta(1) = -6.2176392_dp
sep%sto_exponents(0) = 4.0001632_dp
sep%sto_exponents(1) = 0.9187408_dp
sep%alp = 0.9976197_dp
sep%gss = 10.7409462_dp
sep%gsp = 11.4853623_dp
sep%gpp = 8.9878480_dp
sep%gp2 = 7.7258368_dp
sep%hsp = 0.1999294_dp
CASE (38)
!Strontium
sep%defined = .TRUE.
sep%uss = -10.8451287_dp
sep%upp = -8.3129821_dp
sep%beta(0) = -9.9683427_dp
sep%beta(1) = -9.9946390_dp
sep%sto_exponents(0) = 1.3729266_dp
sep%sto_exponents(1) = 1.1118128_dp
sep%alp = 0.5082703_dp
sep%gss = 4.9305520_dp
sep%gsp = 4.4249843_dp
sep%gpp = 4.0178045_dp
sep%gp2 = 4.0335640_dp
sep%hsp = 0.6272993_dp
CASE (39:47)
CASE (48)
!Cadmium
sep%defined = .TRUE.
sep%uss = -26.1908325_dp
sep%upp = -22.4523736_dp
sep%beta(0) = -11.9610608_dp
sep%beta(1) = -3.9999848_dp
sep%sto_exponents(0) = 1.4192491_dp
sep%sto_exponents(1) = 1.0480637_dp
sep%alp = 1.1507745_dp
sep%gss = 17.2196544_dp
sep%gsp = 17.9900180_dp
sep%gpp = 19.2007795_dp
sep%gp2 = 19.0000212_dp
sep%hsp = 0.7384511_dp
CASE (49)
!Indium
sep%defined = .TRUE.
sep%uss = -28.0980892_dp
sep%upp = -19.2780588_dp
sep%beta(0) = -6.3107479_dp
sep%beta(1) = -2.7025837_dp
sep%sto_exponents(0) = 1.7625740_dp
sep%sto_exponents(1) = 1.8648962_dp
sep%alp = 2.3438756_dp
sep%gss = 9.4928794_dp
sep%gsp = 7.0094241_dp
sep%gpp = 9.6640986_dp
sep%gp2 = 7.0100315_dp
sep%hsp = 0.5995894_dp
CASE (50)
!Tin
sep%defined = .TRUE.
sep%uss = -40.8518020_dp
sep%upp = -28.5602490_dp
sep%beta(0) = -3.2351470_dp
sep%beta(1) = -4.2904160_dp
sep%sto_exponents(0) = 2.0803800_dp
sep%sto_exponents(1) = 1.9371060_dp
sep%alp = 1.8008140_dp
sep%gss = 9.8000000_dp
sep%gsp = 8.3000000_dp
sep%gpp = 7.3000000_dp
sep%gp2 = 6.5000000_dp
sep%hsp = 1.3000000_dp
CASE (51)
!Antimony
sep%defined = .TRUE.
sep%uss = -42.0643435_dp
sep%upp = -35.0626031_dp
sep%beta(0) = -0.9999715_dp
sep%beta(1) = -4.0920176_dp
sep%sto_exponents(0) = 3.6458835_dp
sep%sto_exponents(1) = 1.9733156_dp
sep%alp = 1.9763403_dp
sep%gss = 10.6739308_dp
sep%gsp = 7.0477648_dp
sep%gpp = 6.7446162_dp
sep%gp2 = 6.3408531_dp
sep%hsp = 0.5997512_dp
CASE (52)
!Tellurium
sep%defined = .TRUE.
sep%uss = -84.2274722_dp
sep%upp = -46.5332871_dp
sep%beta(0) = -8.5622652_dp
sep%beta(1) = -2.6942963_dp
sep%sto_exponents(0) = 2.7461609_dp
sep%sto_exponents(1) = 1.6160376_dp
sep%alp = 2.2924145_dp
sep%gss = 5.1367706_dp
sep%gsp = 11.0720752_dp
sep%gpp = 5.8447934_dp
sep%gp2 = 5.0720495_dp
sep%hsp = 0.5997994_dp
CASE (53)
!Iodine
sep%defined = .TRUE.
sep%uss = -100.00305380_dp
sep%upp = -74.61146920_dp
sep%beta(0) = -7.41445100_dp
sep%beta(1) = -6.19678100_dp
sep%sto_exponents(0) = 2.27296100_dp
sep%sto_exponents(1) = 2.16949800_dp
sep%alp = 2.20732000_dp
sep%gss = 15.04044855_dp
sep%gsp = 13.05655798_dp
sep%gpp = 11.14778369_dp
sep%gp2 = 9.91409071_dp
sep%hsp = 2.45638202_dp
CASE (54)
CASE (55)
!Cesium
sep%defined = .TRUE.
sep%uss = -3.2184078_dp
sep%upp = -1.7699113_dp
sep%beta(0) = -1.6043600_dp
sep%beta(1) = -4.2698040_dp
sep%sto_exponents(0) = 6.0004170_dp
sep%sto_exponents(1) = 0.8986916_dp
sep%alp = 0.4981646_dp
sep%gss = 7.6447851_dp
sep%gsp = 3.0454989_dp
sep%gpp = 10.0000745_dp
sep%gp2 = 6.1761092_dp
sep%hsp = 0.4647853_dp
CASE (56)
!Barium
sep%defined = .TRUE.
sep%uss = -10.1125345_dp
sep%upp = -8.2347224_dp
sep%beta(0) = -9.9994459_dp
sep%beta(1) = -9.6197255_dp
sep%sto_exponents(0) = 1.9765973_dp
sep%sto_exponents(1) = 1.3157348_dp
sep%alp = 0.8594840_dp
sep%gss = 4.8486178_dp
sep%gsp = 4.5659982_dp
sep%gpp = 5.0937708_dp
sep%gp2 = 5.2125824_dp
sep%hsp = 0.5237082_dp
CASE (57:79)
CASE (80)
!Mercury
sep%defined = .TRUE.
sep%uss = -19.8095740_dp
sep%upp = -13.1025300_dp
sep%beta(0) = -0.4045250_dp
sep%beta(1) = -6.2066830_dp
sep%sto_exponents(0) = 2.2181840_dp
sep%sto_exponents(1) = 2.0650380_dp
sep%alp = 1.3356410_dp
sep%gss = 10.8000000_dp
sep%gsp = 9.3000000_dp
sep%gpp = 14.3000000_dp
sep%gp2 = 13.5000000_dp
sep%hsp = 1.3000000_dp
CASE (81)
!Thallium
sep%defined = .TRUE.
sep%uss = -29.7009655_dp
sep%upp = -29.5937539_dp
sep%beta(0) = -4.9667442_dp
sep%beta(1) = -7.7616060_dp
sep%sto_exponents(0) = 4.0000447_dp
sep%sto_exponents(1) = 1.8076332_dp
sep%alp = 1.3116968_dp
sep%gss = 8.8675337_dp
sep%gsp = 12.1148290_dp
sep%gpp = 10.6532769_dp
sep%gp2 = 13.5333191_dp
sep%hsp = 0.5997565_dp
CASE (82)
!Lead
sep%defined = .TRUE.
sep%uss = -47.3196920_dp
sep%upp = -28.8475600_dp
sep%beta(0) = -8.0423870_dp
sep%beta(1) = -3.0000000_dp
sep%sto_exponents(0) = 2.4982860_dp
sep%sto_exponents(1) = 2.0820710_dp
sep%alp = 1.7283330_dp
sep%gss = 9.8000000_dp
sep%gsp = 8.3000000_dp
sep%gpp = 7.3000000_dp
sep%gp2 = 6.5000000_dp
sep%hsp = 1.3000000_dp
CASE (83)
!Bismuth
sep%defined = .TRUE.
sep%uss = -53.5827147_dp
sep%upp = -39.4572213_dp
sep%beta(0) = -9.0000249_dp
sep%beta(1) = -1.9830269_dp
sep%sto_exponents(0) = 2.6772255_dp
sep%sto_exponents(1) = 0.6936864_dp
sep%alp = 5.7660628_dp
sep%gss = 8.3702778_dp
sep%gsp = 7.7974668_dp
sep%gpp = 9.8303165_dp
sep%gp2 = 8.9291355_dp
sep%hsp = 0.5999908_dp
CASE (84:nelem)
END SELECT
! In case overwrite with MNDO-d parameters
IF (itype == do_method_mndod) CALL mndod_default_parameter(sep, z)
! Finalize parameters for the element
CALL valence_electrons(sep, extended_basis_set=(itype == do_method_mndod))
CALL calpar(z, sep)
CALL convert_param_to_cp2k(sep)
END SUBROUTINE mndo_default_parameter
! **************************************************************************************************
!> \brief Default parameter sets for semi empirical models developed at PNNL
!> \param sep ...
!> \param z ...
! **************************************************************************************************
SUBROUTINE pnnl_default_parameter(sep, z)
TYPE(semi_empirical_type), POINTER :: sep
INTEGER, INTENT(IN) :: z
REAL(KIND=dp), PARAMETER :: Ang = 0.529167_dp, eV = 27.21_dp
sep%typ = do_method_pnnl
sep%name = ptable(z)%name
sep%eheat = ptable(z)%heat_of_formation/kcalmol
sep%z = z
SELECT CASE (z)
CASE DEFAULT
CPABORT("invalid atomic number")
CASE (0)
sep%defined = .TRUE.
CASE (1)
!Hydrogen
sep%defined = .TRUE.
sep%alp = 3.323150026265647_dp*Ang/angstrom
sep%beta(0) = -6.070138572957370_dp*evolt/eV
sep%beta(1) = 0.0_dp*evolt/eV
sep%sto_exponents(0) = 1.220643961907751_dp
sep%sto_exponents(1) = 1.351277996861119_dp
sep%uss = -11.185667_dp*evolt/eV
sep%upp = 1000000.0_dp*evolt/eV
sep%gss = 14.794208_dp*evolt/eV
sep%gsp = 0.0_dp*evolt/eV
sep%gpp = 0.0_dp*evolt/eV
sep%gp2 = 0.0_dp*evolt/eV
sep%hsp = 0.0_dp*evolt/eV
sep%ass = 1.0e-16_dp
sep%asp = 3.355792629670590_dp
sep%app = 0.03941680815458009_dp
sep%de = 20.06411392885370_dp/eV
sep%nr = 1
sep%acoul = 16.27368453086666_dp/eV
! This parameterization explicitly supports
! p-orbitals for H. So by default we turn them
! on for this element.
sep%p_orbitals_on_h = .TRUE.
CASE (8)
!Oxygen
sep%defined = .TRUE.
sep%alp = 2.980042911001686_dp*Ang/angstrom
sep%beta(0) = -40.62654394990248_dp*evolt/eV
sep%beta(1) = -28.39467965792422_dp*evolt/eV
sep%sto_exponents(0) = 3.814650982832301_dp
sep%sto_exponents(1) = 2.446497244623426_dp
sep%uss = -79.081852_dp*evolt/eV
sep%upp = -72.59032_dp*evolt/eV
sep%gss = 15.75576_dp*evolt/eV
sep%gsp = 10.62116_dp*evolt/eV
sep%gpp = 13.654016_dp*evolt/eV
sep%gp2 = 12.406095_dp*evolt/eV
sep%hsp = 0.593883_dp*evolt/eV
sep%ass = 1.0e-16_dp
sep%asp = 3.583554483196465_dp
sep%app = 0.0008605218877175237_dp
sep%de = 7.159002319741392_dp/eV
sep%nr = 2
sep%acoul = 16.22361790703965_dp/eV
END SELECT
! Finalize parameters for the element
CALL valence_electrons(sep, extended_basis_set=.FALSE.)
CALL calpar(z, sep)
CALL convert_param_to_cp2k(sep)
END SUBROUTINE pnnl_default_parameter
! **************************************************************************************************
!> \brief Additional default parameter sets for semi empirical models: MNDO-d
!> \param sep ...
!> \param z ...
! **************************************************************************************************
SUBROUTINE mndod_default_parameter(sep, z)
TYPE(semi_empirical_type), POINTER :: sep
INTEGER :: z
SELECT CASE (z)
CASE (11)
! Sodium
sep%defined = .TRUE.
sep%uss = -5.20100000_dp
sep%upp = -2.71257317_dp
sep%beta(0) = -1.08738166_dp
sep%beta(1) = -0.48623935_dp
sep%sto_exponents(0) = 0.98750834_dp
sep%sto_exponents(1) = 0.89334983_dp
sep%zn(0) = 0.65411258_dp
sep%zn(1) = 0.56440874_dp
sep%alp = 1.17010202_dp
sep%gss = 4.59444476_dp
sep%gsp = 4.14757400_dp
sep%gpp = 4.29919761_dp
sep%gp2 = 3.79695732_dp
sep%hsp = 0.53440874_dp
CASE (12)
! Magnesium
sep%defined = .TRUE.
sep%uss = -15.09700000_dp
sep%upp = -10.65000000_dp
sep%beta(0) = -1.89588355_dp
sep%beta(1) = -2.14108943_dp
sep%sto_exponents(0) = 1.44890446_dp
sep%sto_exponents(1) = 0.95293002_dp
sep%zn(0) = 1.05000000_dp
sep%zn(1) = 0.92527190_dp
sep%alp = 1.62146984_dp
sep%gss = 7.37513258_dp
sep%gsp = 6.88890741_dp
sep%gpp = 7.04795383_dp
sep%gp2 = 6.22459871_dp
sep%hsp = 0.72673390_dp
CASE (13)
!Aluminium
sep%defined = .TRUE.
sep%uss = -24.01792910_dp
sep%upp = -20.79597967_dp
sep%udd = -5.22082737_dp
sep%beta(0) = -7.10185851_dp
sep%beta(1) = -2.31809618_dp
sep%beta(2) = -3.35638545_dp
sep%sto_exponents(0) = 1.79402273_dp
sep%sto_exponents(1) = 1.37130919_dp
sep%sto_exponents(2) = 0.80591133_dp
sep%zn(0) = 1.22249269_dp
sep%zn(1) = 1.09291990_dp
sep%zn(2) = 0.80038285_dp
sep%alp = 1.44301676_dp
sep%gss = 8.58671016_dp
sep%gsp = 7.66469306_dp
sep%gpp = 8.32495723_dp
sep%gp2 = 7.35242020_dp
sep%hsp = 0.54401293_dp
CASE (14)
!Silicon
sep%defined = .TRUE.
sep%uss = -36.05153000_dp
sep%upp = -27.53569100_dp
sep%udd = -14.67743900_dp
sep%beta(0) = -8.21073420_dp
sep%beta(1) = -4.88462030_dp
sep%beta(2) = -2.60801150_dp
sep%sto_exponents(0) = 1.91565460_dp
sep%sto_exponents(1) = 1.68161130_dp
sep%sto_exponents(2) = 0.96677166_dp
sep%zn(0) = 1.52929180_dp
sep%zn(1) = 0.97628075_dp
sep%zn(2) = 0.93816441_dp
sep%alp = 1.66006930_dp
sep%gss = 10.74164700_dp
sep%gsp = 7.56066640_dp
sep%gpp = 7.43649690_dp
sep%gp2 = 6.56775150_dp
sep%hsp = 0.87753880_dp
CASE (15)
!Phosphorus
sep%defined = .TRUE.
sep%uss = -47.05552900_dp
sep%upp = -38.06705900_dp
sep%udd = -23.69159700_dp
sep%beta(0) = -8.90210430_dp
sep%beta(1) = -9.38611080_dp
sep%beta(2) = -2.09170080_dp
sep%sto_exponents(0) = 2.26646290_dp
sep%sto_exponents(1) = 1.94001490_dp
sep%sto_exponents(2) = 1.10010900_dp
sep%zn(0) = 1.63437610_dp
sep%zn(1) = 1.08291170_dp
sep%zn(2) = 1.00651470_dp
sep%alp = 1.85255120_dp
sep%gss = 11.4797530_dp
sep%gsp = 8.55756910_dp
sep%gpp = 8.24872280_dp
sep%gp2 = 7.28509170_dp
sep%hsp = 2.10780440_dp
CASE (16)
!Sulphur
sep%defined = .TRUE.
sep%uss = -56.88912800_dp
sep%upp = -47.27474500_dp
sep%udd = -25.09511800_dp
sep%beta(0) = -10.99954500_dp
sep%beta(1) = -12.21543700_dp
sep%beta(2) = -1.88066950_dp
sep%sto_exponents(0) = 2.22585050_dp
sep%sto_exponents(1) = 2.09970560_dp
sep%sto_exponents(2) = 1.23147250_dp
sep%zn(0) = 1.73639140_dp
sep%zn(1) = 1.12118170_dp
sep%zn(2) = 1.05084670_dp
sep%alp = 2.02305950_dp
sep%gss = 12.19630200_dp
sep%gsp = 8.85390090_dp
sep%gpp = 8.54023240_dp
sep%gp2 = 7.54254650_dp
sep%hsp = 2.64635230_dp
CASE (17)
!Chlorine
sep%defined = .TRUE.
sep%uss = -69.62297275_dp
sep%upp = -59.10072899_dp
sep%udd = -36.67457320_dp
sep%beta(0) = -6.03729165_dp
sep%beta(1) = -19.18338497_dp
sep%beta(2) = -1.87778198_dp
sep%sto_exponents(0) = 2.56161065_dp
sep%sto_exponents(1) = 2.38933800_dp
sep%sto_exponents(2) = 1.25139777_dp
sep%zn(0) = 1.88087547_dp
sep%zn(1) = 1.18104227_dp
sep%zn(2) = 1.14061555_dp
sep%alp = 2.18030019_dp
sep%gss = 13.21114854_dp
sep%gsp = 9.41949513_dp
sep%gpp = 8.99620033_dp
sep%gp2 = 7.94524745_dp
sep%hsp = 3.08149862_dp
CASE (30)
!Zinc
sep%defined = .TRUE.
sep%uss = -18.02300000_dp
sep%upp = -12.24216585_dp
sep%beta(0) = -5.01726076_dp
sep%beta(1) = -0.71205972_dp
sep%sto_exponents(0) = 1.73150352_dp
sep%sto_exponents(1) = 1.39358305_dp
sep%zn(0) = 1.56600000_dp
sep%zn(1) = 0.862839817_dp
sep%alp = 1.51763697_dp
sep%gss = 8.56072836_dp
sep%gsp = 7.49003598_dp
sep%gpp = 5.13964830_dp
sep%gp2 = 4.50540309_dp
sep%hsp = 0.53294610_dp
CASE (35)
!Bromine
sep%defined = .TRUE.
sep%uss = -65.40277790_dp
sep%upp = -54.55375352_dp
sep%udd = -13.72809929_dp
sep%beta(0) = -8.31497607_dp
sep%beta(1) = -10.50704145_dp
sep%beta(2) = -0.96259930_dp
sep%sto_exponents(0) = 2.59054101_dp
sep%sto_exponents(1) = 2.33085649_dp
sep%sto_exponents(2) = 1.35736115_dp
sep%zn(0) = 2.23581544_dp
sep%zn(1) = 1.43292654_dp
sep%zn(2) = 1.24257826_dp
sep%alp = 2.09105000_dp
sep%gss = 12.22235546_dp
sep%gsp = 8.26372010_dp
sep%gpp = 8.53546437_dp
sep%gp2 = 7.48216712_dp
sep%hsp = 2.74952230_dp
CASE (48)
! Cadmium
sep%defined = .TRUE.
sep%uss = -16.96970000_dp
sep%upp = -12.40096476_dp
sep%beta(0) = -2.77154379_dp
sep%beta(1) = -1.80565019_dp
sep%sto_exponents(0) = 1.74880559_dp
sep%sto_exponents(1) = 1.56321473_dp
sep%zn(0) = 1.76314840_dp
sep%zn(1) = 1.52551900_dp
sep%alp = 1.42461329_dp
sep%gss = 7.90443438_dp
sep%gsp = 7.51570687_dp
sep%gpp = 7.47999993_dp
sep%gp2 = 6.51866416_dp
sep%hsp = 0.63674441_dp
CASE (53)
!Iodine
sep%defined = .TRUE.
sep%uss = -62.76535256_dp
sep%upp = -50.29211568_dp
sep%udd = -12.24830501_dp
sep%beta(0) = -10.69948666_dp
sep%beta(1) = -4.94117776_dp
sep%beta(2) = -2.35046098_dp
sep%sto_exponents(0) = 2.75654324_dp
sep%sto_exponents(1) = 2.25307954_dp
sep%sto_exponents(2) = 1.50233509_dp
sep%zn(0) = 2.67241100_dp
sep%zn(1) = 1.57229871_dp
sep%zn(2) = 1.25884802_dp
sep%alp = 1.90617441_dp
sep%gss = 11.98078196_dp
sep%gsp = 7.85590192_dp
sep%gpp = 7.70937227_dp
sep%gp2 = 6.71855729_dp
sep%hsp = 2.07147462_dp
CASE (80)
!Mercury
sep%defined = .TRUE.
sep%uss = -18.81564903_dp
sep%upp = -13.39711352_dp
sep%beta(0) = -2.21872239_dp
sep%beta(1) = -2.90978573_dp
sep%sto_exponents(0) = 2.33310757_dp
sep%sto_exponents(1) = 1.70831069_dp
sep%zn(0) = 2.18600011_dp