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https://github.com/QuantumPackage/qp2.git
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Removed basis set files and added configure/install script
This commit is contained in:
parent
694df1d649
commit
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10
configure
vendored
10
configure
vendored
@ -20,6 +20,7 @@ export CC=gcc
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BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
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BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
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DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
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BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
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EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.tar.gz"
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F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
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@ -348,11 +349,20 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file ezfio.tar.gz
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rm -f ezfio.tar.gz
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rm -rf ezfio
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mv EZFIO-* ezfio
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EOF
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elif [[ ${PACKAGE} = bse ]] ; then
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download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file bse.tar.gz
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pip install -e basis_set_exchange-*
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EOF
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elif [[ ${PACKAGE} = zlib ]] ; then
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download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
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@ -1,278 +1,12 @@
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# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal
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Install in this directory the basis set files you use regularly.
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GAMESS US format is required.
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# File Name on EMSL BSE Description
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Basis sets can be easily downloaded from the Basis Set Exchange Website
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https://www.basissetexchange.org , or using the command-line tool they
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provide.
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3-21++g '3-21++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
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3-21g '3-21G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
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3-21gsp '3-21GSP' VDZD Valence Double Zeta
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3-21++g_star '3-21++G*' VDZD Valence Double Zeta + Diffuse Functions + Polarization
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3-21g_star '3-21G*' VDZP Valence Double Zeta + Polarization on Second Row Atoms
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4-22gsp '4-22GSP' VDZD Valence Double Zeta
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4-31g '4-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
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5zp '5ZP' All-electron 5 zeta plus polarization functions.
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6-311++g_2d_2p '6-311++G(2d,2p)' VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms
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6-311g_2df_2pd '6-311G(2df,2pd)' VTZ2P Valence Triple Zeta + Double Polarization
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6-311++g_3df_3pd '6-311++G(3df,3pd)' VTZ3PD Valence Triple Zeta + Triple Polar. + Diffuse on All Atoms
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6-311g '6-311G' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
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6-311+g_star '6-311+G*' VTZPD Valence Triple Zeta + Polarization + Diffuse on Heavy Atoms
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6-311G_star '6-311G*' VTZP Valence Triple Zeta + Polarization on Nonhydrogen
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6-311++g_star_star '6-311++G**' VTZPD Valence Triple Zeta + Polarization + Diffuse on All Atoms
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6-311G_star_star '6-311G**' VTZP Valence Triple Zeta + Polarization on All Atoms
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6-31g_3df_3pd '6-31G(3df,3pd)' VDZ3P Valence Double Zeta + Triple Polarization on All Atoms
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6-31++g '6-31++G' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
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6-31g '6-31G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
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6-31+g '6-31+G' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO + Diffuse Functions on Heavy Atoms
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6-31g-Blaudeau '6-31G-Blaudeau' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
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6-31++g_star '6-31++G*' VDZD Valence Double Zeta + Diffuse Functions on All Atoms
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6-31+g_star '6-31+G*' VDZPD Valence Double Zeta + Polarization (Li-Ar)
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6-31g_star '6-31G*' VDZP Valence Double Zeta + Polarization (Li-Ar)
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6-31g_star-Blaudeau '6-31G*-Blaudeau' VDZP Valence Double Zeta + Polarization on All Atoms
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6-31++g_star_star '6-31++G**' VDZPD Valence Double Zeta + Diffuse and Polarization Functions
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6-31g_star_star '6-31G**' VDZP Valence Double Zeta + Polarization on All Atoms
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6zp '6ZP' All-electron 6 zeta plus polarization functions
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ano2_ames 'NASA Ames ANO2' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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ano_ames 'NASA Ames ANO' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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ano_bauschlicher 'Bauschlicher ANO' VQZ3P Valence Quadruple zeta + Polarization on All Atoms
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ano-pvdz_ecp_bfd 'N/A' ANO Double Zeta basis set to be used with BFD pseudo-potentials
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ano-pvqz_ecp_bfd 'N/A' ANO Quadruple Zeta basis set to be used with BFD pseudo-potentials
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ano-pvtz_ecp_bfd 'N/A' ANO Triple Zeta basis set to be used with BFD pseudo-potentials
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ano-rcc 'ANO-RCC' full ANO-RCC basis, reduce to get MB, VDZP, VTZP and VQZP quality
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apr-cc-pv_q+d_z 'apr-cc-pV(Q+d)Z' apr-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
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aug-5zp 'A5ZP' All-electron augmented 5ZP.
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aug-ano-pvdz_roos 'Roos Augmented Double Zeta ANO' VDZPD Valence Double Zeta + Polarization + Diffuse
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aug-ano-pvtz_roos 'Roos Augmented Triple Zeta ANO' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
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aug-cc-pcv5z 'aug-cc-pCV5Z' 5Z4PD Quintuple Zeta + Polarization + Diffuse
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aug-cc-pcvdz 'aug-cc-pCVDZ' DZ2PD Double Zeta + Polarization + Diffuse on All Atoms
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aug-cc-pcvqz 'aug-cc-pCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
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aug-cc-pcv_t+d_z 'aug-cc-pCV(T+d)Z' Core-valence basis sets for second-row atoms (Al-Ar)
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aug-cc-pcvtz 'aug-cc-pCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
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aug-cc-pv_5+d_z 'aug-cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
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aug-cc-pv5z 'aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
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aug-cc-pv5z_ecp_bfd 'N/A' Augmented Quintuple Zeta basis set to be used with BFD pseudo-potentials
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aug-cc-pv5z-pp 'aug-cc-pV5Z-PP' V5ZPD Valence Quintuple Zeta + Polarization on All Atoms
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aug-cc-pv_6+d_z 'aug-cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
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aug-cc-pv6z 'aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
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aug-cc-pv_d+d_z 'aug-cc-pV(D+d)Z' VDZ2PD Valence Double Zeta + Polarization + Diffuse
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aug-cc-pvdz 'aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
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aug-cc-pvdz_ecp_bfd 'N/A' Augmented Double Zeta basis set to be used with BFD pseudo-potentials
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aug-cc-pvdz-pp 'aug-cc-pVDZ-PP' VDZPD Valence Double Zeta + Polarization on All Atoms
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aug-cc-pv_q+d_z 'aug-cc-pV(Q+d)Z' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
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aug-cc-pvqz 'aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
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aug-cc-pvqz_ecp_bfd 'N/A' Augmented Quadruple Zeta basis set to be used with BFD pseudo-potentials
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aug-cc-pvqz-nr 'aug-cc-pVQZ-NR' VQZPD All-electron non-relativistic Valence Quadruple Zeta + Polarization
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aug-cc-pvqz-pp 'aug-cc-pVQZ-PP' VQZPD Valence Quadruple Zeta + Polarization on All Atoms
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aug-cc-pvqz_sbd 'SDB-aug-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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aug-cc-pv_t+d_z 'aug-cc-pV(T+d)Z' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
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aug-cc-pvtz 'aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
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aug-cc-pvtz_ecp_bfd 'N/A' Augmented Triple Zeta basis set to be used with BFD pseudo-potentials
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aug-cc-pvtz-nr 'aug-cc-pVTZ-NR' VTZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
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aug-cc-pvtz-pp 'aug-cc-pVTZ-PP' VTZPD Valence Triple Zeta + Polarization on All Atoms
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aug-cc-pvtz_sbd 'SDB-aug-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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aug-cc-pwcv5z 'aug-cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization on All Atoms
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aug-cc-pwcv5z-nr 'aug-cc-pwCV5Z-NR' V5ZPD All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
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aug-cc-pwcvdz 'aug-cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
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aug-cc-pwcvqz 'aug-cc-pwCVQZ' QZ3PD Quadruple Zeta + Polarization +Diffuse on All Atoms
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aug-cc-pwcvqz-nr 'aug-cc-pwCVQZ-NR' VQZPD All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
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aug-cc-pwcvtz 'aug-cc-pwCVTZ' TZ2PD Triple Zeta + Polarization + Diffuse on All Atoms
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aug-cc-pwcvtz-nr 'aug-cc-pwCVTZ-NR' VTZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
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aug-dzp 'ADZP' All-electron augmented DZP.
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aug-pc-0 'aug-pc-0' N/A
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aug-pc-1 'aug-pc-1' N/A
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aug-pc-2 'aug-pc-2' N/A
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aug-pc-3 'aug-pc-3' N/A
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aug-pc-4 'aug-pc-4' N/A
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aug-pcj-0_2006 'aug-pcJ-0_2006' N/A
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aug-pcj-0 'aug-pcJ-0' N/A
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aug-pcj-1_2006 'aug-pcJ-1_2006' N/A
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aug-pcj-1 'aug-pcJ-1' N/A
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aug-pcj-2_2006 'aug-pcJ-2_2006' N/A
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aug-pcj-2 'aug-pcJ-2' N/A
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aug-pcj-3_2006 'aug-pcJ-3_2006' N/A
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aug-pcj-3 'aug-pcJ-3' N/A
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aug-pcj-4_2006 'aug-pcJ-4_2006' N/A
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aug-pcj-4 'aug-pcJ-4' N/A
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aug-pcS-0 'aug-pcS-0' N/A
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aug-pcS-1 'aug-pcS-1' N/A
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aug-pcs-2 'aug-pcS-2' N/A
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aug-pcs-3 'aug-pcS-3' N/A
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aug-pcs-4 'aug-pcS-4' N/A
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aug-pcseg-0 'aug-pcseg-0' Valence Double Zeta, Diffuse Augmented, DFT Optimized
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aug-pcseg-1 'aug-pcseg-1' Polarized Valence Double Zeta, Diffuse Augmented, DFT Optimized
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aug-pcseg-2 'aug-pcseg-2' Polarized Valence Triple Zeta, Diffuse Augmented, DFT Optimized
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aug-pcseg-3 'aug-pcseg-3' Polarized Valence Quadruple Zeta, Diffuse Augmented, DFT Optimized
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aug-pcseg-4 'aug-pcseg-4' Polarized Valence Pentuble Zeta, Diffuse Augmented, DFT Optimized
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aug-pcsseg-0 'aug-pcSseg-0' N/A
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aug-pcsseg-1 'aug-pcSseg-1' N/A
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aug-pcsseg-2 'aug-pcSseg-2' N/A
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aug-pcsseg-3 'aug-pcSseg-3' N/A
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aug-pcsseg-4 'aug-pcSseg-4' N/A
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aug-pv7z 'aug-pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
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aug-qzp 'AQZP' All-electron augmented QZP.
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aug-tzp 'ATZP' All-electron augmented TZP.
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cc-pcv5z0 'cc-pCV5Z0' V5Z4P Valence Quintuple Zeta + Tight s and p functions
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cc-pcv5z_ames 'NASA Ames cc-pCV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
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cc-pcv5z 'cc-pCV5Z' N/A
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cc-pcv6z 'cc-pCV6Z' correlation consistent core-valence sextuple-zeta basis sets for Al-Ar
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cc-pcvdz 'cc-pCVDZ' DZP Double Zeta + Polarization + Tight Core
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cc-pcvqz_ames 'NASA Ames cc-pCVQZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pcvqz 'cc-pCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
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cc-pcvtz_ames 'NASA Ames cc-pCVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pcvtz 'cc-pCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
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cc-pv_5+d_z 'cc-pV(5+d)Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
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cc-pv5z_ames 'NASA Ames cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
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cc-pv5z 'cc-pV5Z' V5Z4P Valence Quintuple Zeta + Polarization on All Atoms
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cc-pv5z_ecp_bfd 'N/A' Quintuple Zeta basis set to be used with BFD pseudo-potentials
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cc-pv5z-nr 'cc-pV5Z-NR' 5Z4P All-electron non-relativistic Valence Quintuple Zeta + Polarization
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cc-pv5z-pp 'cc-pV5Z-PP' cc-pV5Z-PP for Hf - Pt
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cc-pv_6+d_z 'cc-pV(6+d)Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
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cc-pv6z 'cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
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cc-pv8z 'cc-pV8Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
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cc-pv9z 'cc-pV9Z' V7Z6P Valence Octuple Zeta + Polarization on All Atoms
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cc-pv_d+d_z 'cc-pV(D+d)Z' VDZP Valence Double Zeta + Polarization on All Atoms
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cc-pvdz 'cc-pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
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cc-pvdz_ecp_bfd 'N/A' Double Zeta basis set to be used with BFD pseudo-potentials
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cc-pvdz-pp 'cc-pVDZ-PP' cc-pVDZ-PP for Hf - Pt
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cc-pv_q+d_z 'cc-pV(Q+d)Z' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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cc-pvqz_ames 'NASA Ames cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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cc-pvqz 'cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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cc-pvqz_ecp_bfd 'N/A' Quadruple Zeta basis set to be used with BFD pseudo-potentials
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cc-pvqz-nr 'cc-pVQZ-NR' QZ3P All-electron non-relativistic Valence Quadruple Zeta + Polarization
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cc-pvqz-pp 'cc-pVQZ-PP' N/A
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cc-pvqz_sdb 'SDB-cc-pVQZ' VQZ3P Valence Quadruple Zeta + Polarization on All Atoms
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cc-pv_t+d_z+ 'cc-pV(T+d)Z+' cc-pV(T+d)Z+ basis set is the cc-pV(T+d)Z+ basis set of Dunning and coworkers augmented with only s and p diffuse functions of Pople and coworkers on the heavy atoms.
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cc-pv_t+d_z 'cc-pV(T+d)Z' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pvtz_ames 'NASA Ames cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pvtz+ 'cc-pVTZ+' cc-pVTZ basis set augmented with diffuse functions from 6-31+G basis set.
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cc-pvtz 'cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pvtz_ecp_bfd 'N/A' Triple Zeta basis set to be used with BFD pseudo-potentials
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cc-pvtz-nr 'cc-pVTZ-NR' TZ2P All-electron non-relativistic Valence Triple Zeta + Polarization
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cc-pvtz-pp 'cc-pVTZ-PP' cc-pVTZ-PP for Hf - Pt
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cc-pvtz_sdb 'SDB-cc-pVTZ' VTZ2P Valence Triple Zeta + Polarization on All Atoms
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cc-pwcv5z 'cc-pwCV5Z' 5Z4P Quintuple Zeta + Polarization + Tight Core
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cc-pwcv5z-nr 'cc-pwCV5Z-NR' 5Z4P All-electron non-relativistic Core-Valence Quintuple Zeta + Polarization
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cc-pwcv5z-pp 'cc-pwCV5Z-PP' cc-pwCV5Z-PP for Hf - Pt
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cc-pwcvdz 'cc-pwCVDZ' DZP Double Zeta + Polarization + Tight Core
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cc-pwcvdz-pp 'cc-pwCVDZ-PP' N/A
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cc-pwcvqz 'cc-pwCVQZ' QZ3P Quadruple Zeta + Polarization + Tight Core
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cc-pwcvqz-nr 'cc-pwCVQZ-NR' QZ3P All-electron non-relativistic Core-Valence Quadruple Zeta + Polarization
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cc-pwcvqz-pp 'cc-pwCVQZ-PP' N/A
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cc-pwcvtz 'cc-pwCVTZ' TZ2P Triple Zeta + Polarization + Tight Core
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cc-pwcvtz-nr 'cc-pwCVTZ-NR' TZ2P All-electron non-relativistic Core-Valence Triple Zeta + Polarization
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chipman-dzp 'Chipman DZP' DZP Double Zeta + Polarization
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chipman-dzp+diffuse 'Chipman DZP + Diffuse' DZPD Double Zeta + Polarization + Diffuse
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d-aug-cc-pv5z 'd-aug-cc-pV5Z' V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse
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d-aug-cc-pv6z 'd-aug-cc-pV6Z' V6Z5P Valence Sextuple Zeta + Polarization + Diffuse
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d-aug-cc-pvdz 'd-aug-cc-pVDZ' VDZ2PD Valence Double Zeta + Polarization + Diffuse
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d-aug-cc-pvqz 'd-aug-cc-pVQZ' VQZ3PD Valence Quadruple Zeta + Polarization + Diffuse
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d-aug-cc-pvtz 'd-aug-cc-pVTZ' VTZ2PD Valence Triple Zeta + Polarization + Diffuse
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def2-qzvpd 'Def2-QZVPD' def2-QZVPD Quadruple-Zeta-Valence basis set + Polarization + Diffuse basis functions
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def2-qzvp 'Def2-QZVP' N/A
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def2-qzvppd 'Def2-QZVPPD' def2-QZVPPD Quadruple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
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def2-qzvpp 'Def2-QZVPP' N/A
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def2-svpd 'Def2-SVPD' def2-SVPD Split-Valence basis set + Polarization + Diffuse basis functions
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def2-sv_p 'Def2-SV(P)' N/A
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def2-svp 'Def2-SVP' N/A
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def2-tzvpd 'Def2-TZVPD' def2-TZVPD Triple-Zeta-Valence basis set + Polarization + Diffuse basis functions
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def2-tzvp 'Def2-TZVP' N/A
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def2-tzvppd 'Def2-TZVPPD' def2-TZVPPD Triple-Zeta-Valence basis set + Two Sets of Polarization + Diffuse basis functions
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def2-tzvpp 'Def2-TZVPP' N/A
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dunning_tz 'TZ (Dunning)' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
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dz_dunning 'DZ (Dunning)' DZ Double Zeta: 2 Functions/AO
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dz_dunning-hay 'DZ + Double Rydberg (Dunning-Hay)' DZ2R Double Zeta + Double Rydberg Functions
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dzpd_dunning 'DZP + Diffuse (Dunning)' DZPD Double Zeta + Polarization + Diffuse
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dzp_dunning 'DZP (Dunning)' DZP Double Zeta + Polarization on All Atoms
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dzp 'DZP' All-electron double zeta plus polarization functions.
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dzpr_dunning 'DZP + Rydberg (Dunning)' DZP1R Double Zeta + Polarization on All Atoms
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dzq 'DZQ' N/A
|
||||
dzr_dunning 'DZ + Rydberg (Dunning)' DZ1R Double Zeta: 2 Functions/AO
|
||||
dzvp2 'DZVP2 (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
|
||||
dzvp 'DZVP (DFT Orbital)' VDZP Valence Double Zeta + Polarization designed for DFT
|
||||
ecp10mdf 'ECP10MDF' N/A
|
||||
ecp60mdf 'ECP60MDF' N/A
|
||||
iglo-ii 'IGLO-II' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
iglo-iii 'IGLO-III' VTZP Valence Triple Zeta + Polarization on All Atoms
|
||||
jul-cc-pv_d+d_z 'jul-cc-pV(D+d)Z' jul-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
|
||||
jul-cc-pv_q+d_z 'jul-cc-pV(Q+d)Z' jul-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
|
||||
jul-cc-pv_t+d_z 'jul-cc-pV(T+d)Z' jul-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
|
||||
jun-cc-pv_d+d_z 'jun-cc-pV(D+d)Z' jun-cc-pV(D+d)Z basis set is a partially augmented cc-pV(D+d)Z basis set of Dunning and coworkers
|
||||
jun-cc-pv_q+d_z 'jun-cc-pV(Q+d)Z' jun-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers.
|
||||
jun-cc-pv_t+d_z 'jun-cc-pV(T+d)Z' jun-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
|
||||
lanl08d 'LANL08d' Uncontracted basis + Polarization + Diffuse ECP
|
||||
lanl08f 'LANL08(f)' uncontracted basis set + f polarization
|
||||
lanl08 'LANL08' Uncontracted basis set
|
||||
lanl08+ 'LANL08+' uncontracted basis set + diffuse d function
|
||||
lanl2dzdp_ecp 'LANL2DZdp ECP' DZP Double Zeta + Polarization + Diffuse ECP
|
||||
lanl2dz_ecp 'LANL2DZ ECP' DZ Double Zeta Basis Set designed for an ECP
|
||||
lanl2dz_mod 'modified LANL2DZ' transition-metal LANL2DZ basis sets including optimized outer p functions
|
||||
lanl2tzf 'LANL2TZ(f)' TZ triple zeta basis set designed for an ECP + f polarization
|
||||
lanl2tz 'LANL2TZ' N/A
|
||||
lanl2tz+ 'LANL2TZ+' TZ triple zeta basis set designed for an ECP + diffuse d function
|
||||
m6-31g 'm6-31G' Improved 6-31G basis set for first-row transition metals
|
||||
maug-cc-pv_d+d_z 'maug-cc-pV(D+d)Z' maug-cc-pV(D+d)Z basis set is the cc-pV(D+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(D+d)Z, which we abbreviate maug-cc-pV(D+d)Z.
|
||||
maug-cc-pvdz 'maug-cc-pVDZ' maug-cc-pVDZ basis set is the cc-pVDZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVDZ, which we abbreviate maug-cc-pVDZ.
|
||||
maug-cc-pv_q+d_z 'maug-cc-pV(Q+d)Z' maug-cc-pV(Q+d)Z basis set is the cc-pV(Q+d)Z basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pV(Q+d)Z, which we abbreviate maug-cc-pV(Q+d)Z.
|
||||
maug-cc-pvqz 'maug-cc-pVQZ' maug-cc-pVQZ basis set is the cc-pVQZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVQZ, which we abbreviate maug-cc-pVQZ
|
||||
maug-cc-pv_t+d_z 'maug-cc-pV(T+d)Z' Minimally augmented cc-pV(T+d)Z
|
||||
maug-cc-pvtz 'maug-cc-pVTZ' maug-cc-pVTZ basis set is the cc-pVTZ basis set of Dunning and coworkers augmented with only s and p diffuse functions on the heavy atoms. This basis set is called minimally augmented cc-pVTZ, which we abbreviate maug-cc-pVTZ.
|
||||
may-cc-pv_q+d_z 'may-cc-pV(Q+d)Z' may-cc-pV(Q+d)Z basis set is a partially augmented cc-pV(Q+d)Z basis set of Dunning and coworkers
|
||||
may-cc-pv_t+d_z 'may-cc-pV(T+d)Z' may-cc-pV(T+d)Z basis set is a partially augmented cc-pV(T+d)Z basis set of Dunning and coworkers
|
||||
mb_ecp_hay-wadt 'Hay-Wadt MB (n+1) ECP' MB Minimal Basis Set designed for an ECP
|
||||
mg3s 'MG3S' MG3S is a triple-zeta polarized basis set with diffuse functions on all heavy atoms. It is a modification of Pople's 6-311++G** basis set.
|
||||
midi_bang 'MIDI!' VDZP Valence Double Zeta + Polarization on some atoms
|
||||
midi_huzinaga 'MIDI (Huzinaga)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
|
||||
mini_huzinaga 'MINI (Huzinaga)' MB Minimal Basis: 1 Function/AO
|
||||
mini 'MINI (Scaled)' MB Minimal Basis: 1 Function/AO
|
||||
pv6z 'pV6Z' V6Z5P Valence Sextuple Zeta + Polarization on All Atoms
|
||||
pv7z 'pV7Z' V7Z6P Valence Septuple Zeta + Polarization on All Atoms
|
||||
pvdz_ahlrichs 'Ahlrichs pVDZ' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
pvtz_gamess 'GAMESS PVTZ' VTZP Valence Triple Zeta + Polarization on All Atoms
|
||||
pvtz_sadlej 'Sadlej pVTZ' VTZ2P Valence Triple zeta + Polarization on All Atoms
|
||||
qzp 'QZP' All-electron quadruple zeta plus polarization functions.
|
||||
rlc_ecp_stuttgart 'Stuttgart RLC ECP' DZ Double Zeta Basis Set designed for an ECP
|
||||
rsc_ano_ecp_stuttgart 'Stuttgart RSC ANO/ECP' QZ Quadruple Zeta Basis Set designed for an ECP
|
||||
rsc_ecp_stuttgart 'Stuttgart RSC 1997 ECP' DZ Double Zeta Basis Set designed for an ECP
|
||||
sbkjc_p_2d 'SBKJC Polarized (p,2d) - LFK' N/A
|
||||
sto-2g 'STO-2G' MB Minimal Basis: 1 Function/AO
|
||||
sto-3g_star 'STO-3G*' MBP Minimal Basis + Polarization on second row
|
||||
sto-3g 'STO-3G' MB Minimal Basis: 1 Function/AO
|
||||
sto-6g_star 'STO-6G' MB Minimal Basis: 1 Function/AO
|
||||
sv_binning-curtiss 'Binning/Curtiss SV' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
|
||||
sv_dunning-hay 'SV (Dunning-Hay)' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
|
||||
svp_binning-curtiss 'Binning/Curtiss SVP' VDZP Valence Double Zeta + Polarization
|
||||
svpd_dunning-hay 'SVP + Diffuse (Dunning-Hay)' VDZPD Valence Double Zeta + Polarization + Diffuse
|
||||
svpdr 'SVP + Diffuse + Rydberg' VDZPD1R Valence Double Zeta + Polar. + Diffuse + Rydberg
|
||||
svp_dunning-hay 'SVP (Dunning-Hay)' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
svpr_dunning-hay 'SVP + Rydberg (Dunning-Hay)' VDZP1R Valence Double Zeta + Polarization + Rydberg
|
||||
svr_dunning-hay 'SV + Rydberg (Dunning-Hay)' VDZ1R Valence Double Zeta + Diffuse Rydberg Functions
|
||||
svrr_dunning-hay 'SV + Double Rydberg (Dunning-Hay)' Valence Double Zeta + Double Rydberg Functions
|
||||
tzp 'TZP' All-electron triple zeta plus polarization functions.
|
||||
tzv_ahlrichs 'Ahlrichs TZV' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
tzvp 'TZVP (DFT Orbital)' VTZP Valence Triple Zeta + Polarization designed for DFT
|
||||
ugbs 'UGBS' UGBS basis by de Castro and Jorge
|
||||
uncontracted_1_partridge 'Partridge Uncontracted 1' 1D UNCONTR Uncontracted (s,p) Sets (Smallest)
|
||||
uncontracted_2_partridge 'Partridge Uncontracted 2' 1D UNCONTR Uncontracted (s,p) Sets (Intermediate)
|
||||
uncontracted_3_partridge 'Partridge Uncontracted 3' 1D UNCONTR Uncontracted (s,p) Sets (Large)
|
||||
uncontracted_4_partridge 'Partridge Uncontracted 4' 1D UNCONTR Uncontracted (s,p) Sets (Large)
|
||||
vdz_ahlrichs 'Ahlrichs VDZ' VDZ Valence Double Zeta: 2 Funct.'s/Valence AO
|
||||
vdz_ecp_hay-wadt 'Hay-Wadt VDZ (n+1) ECP' VDZ Valence Double Zeta designed for an ECP
|
||||
vdz_sbkjc_ecp 'SBKJC VDZ ECP' VDZ Valence Double Zeta designed for an ECP
|
||||
vtz_ahlrichs 'Ahlrichs VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
vtz_binning-curtiss 'Binning/Curtiss VTZ' VTZ Valence Triple Zeta: 3 Functions/valence AO
|
||||
vtz_gamess 'GAMESS VTZ' VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO
|
||||
vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Valence Triple Zeta: 3 Functions/Valence AO
|
||||
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
|
||||
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
|
||||
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
The `install.sh` script proposed in this directory will try to download and
|
||||
install the MolSSI-BSE / basis_set_exchange database, and provide a few common
|
||||
basis sets.
|
||||
|
||||
|
||||
|
||||
|
||||
# ; vim::nowrap
|
||||
|
||||
@ -1,466 +0,0 @@
|
||||
HYDROGEN
|
||||
S 2
|
||||
1 5.4471780 0.1562850
|
||||
2 0.8245470 0.9046910
|
||||
S 1
|
||||
1 0.1831920 1.0000000
|
||||
S 1
|
||||
1 0.0360000 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 3
|
||||
1 36.8382000 0.0696686
|
||||
2 5.4817200 0.3813460
|
||||
3 1.1132700 0.6817020
|
||||
S 2
|
||||
1 0.5402050 -0.2631270
|
||||
2 0.1022550 1.1433900
|
||||
P 2
|
||||
1 0.5402050 0.1615460
|
||||
2 0.1022550 0.9156630
|
||||
S 1
|
||||
1 0.0285650 1.0000000
|
||||
P 1
|
||||
1 0.0285650 1.0000000
|
||||
S 1
|
||||
1 0.0074000 1.0000000
|
||||
P 1
|
||||
1 0.0074000 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 3
|
||||
1 71.8876000 0.0644263
|
||||
2 10.7289000 0.3660960
|
||||
3 2.2220500 0.6959340
|
||||
S 2
|
||||
1 1.2954800 -0.4210640
|
||||
2 0.2688810 1.2240700
|
||||
P 2
|
||||
1 1.2954800 0.2051320
|
||||
2 0.2688810 0.8825280
|
||||
S 1
|
||||
1 0.0773500 1.0000000
|
||||
P 1
|
||||
1 0.0773500 1.0000000
|
||||
S 1
|
||||
1 0.0207000 1.0000000
|
||||
P 1
|
||||
1 0.0207000 1.0000000
|
||||
|
||||
BORON
|
||||
S 3
|
||||
1 116.4340000 0.0629605
|
||||
2 17.4314000 0.3633040
|
||||
3 3.6801600 0.6972550
|
||||
S 2
|
||||
1 2.2818700 -0.3686620
|
||||
2 0.4652480 1.1994400
|
||||
P 2
|
||||
1 2.2818700 0.2311520
|
||||
2 0.4652480 0.8667640
|
||||
S 1
|
||||
1 0.1243280 1.0000000
|
||||
P 1
|
||||
1 0.1243280 1.0000000
|
||||
S 1
|
||||
1 0.0315000 1.0000000
|
||||
P 1
|
||||
1 0.0315000 1.0000000
|
||||
|
||||
CARBON
|
||||
S 3
|
||||
1 172.2560000 0.0617669
|
||||
2 25.9109000 0.3587940
|
||||
3 5.5333500 0.7007130
|
||||
S 2
|
||||
1 3.6649800 -0.3958970
|
||||
2 0.7705450 1.2158400
|
||||
P 2
|
||||
1 3.6649800 0.2364600
|
||||
2 0.7705450 0.8606190
|
||||
S 1
|
||||
1 0.1958570 1.0000000
|
||||
P 1
|
||||
1 0.1958570 1.0000000
|
||||
S 1
|
||||
1 0.0438000 1.0000000
|
||||
P 1
|
||||
1 0.0438000 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 3
|
||||
1 242.7660000 0.0598657
|
||||
2 36.4851000 0.3529550
|
||||
3 7.8144900 0.7065130
|
||||
S 2
|
||||
1 5.4252200 -0.4133010
|
||||
2 1.1491500 1.2244200
|
||||
P 2
|
||||
1 5.4252200 0.2379720
|
||||
2 1.1491500 0.8589530
|
||||
S 1
|
||||
1 0.2832050 1.0000000
|
||||
P 1
|
||||
1 0.2832050 1.0000000
|
||||
S 1
|
||||
1 0.0639000 1.0000000
|
||||
P 1
|
||||
1 0.0639000 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 3
|
||||
1 322.0370000 0.0592394
|
||||
2 48.4308000 0.3515000
|
||||
3 10.4206000 0.7076580
|
||||
S 2
|
||||
1 7.4029400 -0.4044530
|
||||
2 1.5762000 1.2215600
|
||||
P 2
|
||||
1 7.4029400 0.2445860
|
||||
2 1.5762000 0.8539550
|
||||
S 1
|
||||
1 0.3736840 1.0000000
|
||||
P 1
|
||||
1 0.3736840 1.0000000
|
||||
S 1
|
||||
1 0.0845000 1.0000000
|
||||
P 1
|
||||
1 0.0845000 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 3
|
||||
1 413.8010000 0.0585483
|
||||
2 62.2446000 0.3493080
|
||||
3 13.4340000 0.7096320
|
||||
S 2
|
||||
1 9.7775900 -0.4073270
|
||||
2 2.0861700 1.2231400
|
||||
P 2
|
||||
1 9.7775900 0.2466800
|
||||
2 2.0861700 0.8523210
|
||||
S 1
|
||||
1 0.4823830 1.0000000
|
||||
P 1
|
||||
1 0.4823830 1.0000000
|
||||
S 1
|
||||
1 0.1076000 1.0000000
|
||||
P 1
|
||||
1 0.1076000 1.0000000
|
||||
|
||||
NEON
|
||||
S 3
|
||||
1 515.7240000 0.0581430
|
||||
2 77.6538000 0.3479510
|
||||
3 16.8136000 0.7107140
|
||||
S 2
|
||||
1 12.4830000 -0.4099220
|
||||
2 2.6645100 1.2243100
|
||||
P 2
|
||||
1 12.4830000 0.2474600
|
||||
2 2.6645100 0.8517430
|
||||
S 1
|
||||
1 0.6062500 1.0000000
|
||||
P 1
|
||||
1 0.6062500 1.0000000
|
||||
S 1
|
||||
1 0.1300000 1.0000000
|
||||
P 1
|
||||
1 0.1300000 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 3
|
||||
1 547.6130000 0.0674911
|
||||
2 82.0678000 0.3935050
|
||||
3 17.6917000 0.6656050
|
||||
S 3
|
||||
1 17.5407000 -0.1119370
|
||||
2 3.7939800 0.2546540
|
||||
3 0.9064410 0.8444170
|
||||
P 3
|
||||
1 17.5407000 0.1282330
|
||||
2 3.7939800 0.4715330
|
||||
3 0.9064410 0.6042730
|
||||
S 2
|
||||
1 0.5018240 -0.2196600
|
||||
2 0.0609458 1.0891200
|
||||
P 2
|
||||
1 0.5018240 0.0090665
|
||||
2 0.0609458 0.9972020
|
||||
S 1
|
||||
1 0.0244349 1.0000000
|
||||
P 1
|
||||
1 0.0244349 1.0000000
|
||||
S 1
|
||||
1 0.0076000 1.0000000
|
||||
P 1
|
||||
1 0.0076000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 3
|
||||
1 652.8410000 0.0675982
|
||||
2 98.3805000 0.3917780
|
||||
3 21.2996000 0.6666610
|
||||
S 3
|
||||
1 23.3727000 -0.1102460
|
||||
2 5.1995300 0.1841190
|
||||
3 1.3150800 0.8963990
|
||||
P 3
|
||||
1 23.3727000 0.1210140
|
||||
2 5.1995300 0.4628100
|
||||
3 1.3150800 0.6069070
|
||||
S 2
|
||||
1 0.6113490 -0.3611010
|
||||
2 0.1418410 1.2150500
|
||||
P 2
|
||||
1 0.6113490 0.0242633
|
||||
2 0.1418410 0.9866730
|
||||
S 1
|
||||
1 0.0464011 1.0000000
|
||||
P 1
|
||||
1 0.0464011 1.0000000
|
||||
S 1
|
||||
1 0.0146000 1.0000000
|
||||
P 1
|
||||
1 0.0146000 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 3
|
||||
1 775.7370000 0.0668347
|
||||
2 116.9520000 0.3890610
|
||||
3 25.3326000 0.6694680
|
||||
S 3
|
||||
1 29.4796000 -0.1079020
|
||||
2 6.6331400 0.1462450
|
||||
3 1.7267500 0.9237300
|
||||
P 3
|
||||
1 29.4796000 0.1175740
|
||||
2 6.6331400 0.4611740
|
||||
3 1.7267500 0.6055350
|
||||
S 2
|
||||
1 0.9461600 -0.3203270
|
||||
2 0.2025060 1.1841200
|
||||
P 2
|
||||
1 0.9461600 0.0519383
|
||||
2 0.2025060 0.9726600
|
||||
S 1
|
||||
1 0.0639088 1.0000000
|
||||
P 1
|
||||
1 0.0639088 1.0000000
|
||||
S 1
|
||||
1 0.0318000 1.0000000
|
||||
P 1
|
||||
1 0.0318000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 3
|
||||
1 910.6550000 0.0660823
|
||||
2 137.3360000 0.3862290
|
||||
3 29.7601000 0.6723800
|
||||
S 3
|
||||
1 36.6716000 -0.1045110
|
||||
2 8.3172900 0.1074100
|
||||
3 2.2164500 0.9514460
|
||||
P 3
|
||||
1 36.6716000 0.1133550
|
||||
2 8.3172900 0.4575780
|
||||
3 2.2164500 0.6074270
|
||||
S 2
|
||||
1 1.0791300 -0.3761080
|
||||
2 0.3024220 1.2516500
|
||||
P 2
|
||||
1 1.0791300 0.0671030
|
||||
2 0.3024220 0.9568830
|
||||
S 1
|
||||
1 0.0933392 1.0000000
|
||||
P 1
|
||||
1 0.0933392 1.0000000
|
||||
S 1
|
||||
1 0.0331000 1.0000000
|
||||
P 1
|
||||
1 0.0331000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 3
|
||||
1 1054.9000000 0.0655410
|
||||
2 159.1950000 0.3840360
|
||||
3 34.5304000 0.6745410
|
||||
S 3
|
||||
1 44.2866000 -0.1021300
|
||||
2 10.1019000 0.0815920
|
||||
3 2.7399700 0.9697880
|
||||
P 3
|
||||
1 44.2866000 0.1108510
|
||||
2 10.1019000 0.4564950
|
||||
3 2.7399700 0.6069360
|
||||
S 2
|
||||
1 1.2186500 -0.3714950
|
||||
2 0.3955460 1.2709900
|
||||
P 2
|
||||
1 1.2186500 0.0915820
|
||||
2 0.3955460 0.9349240
|
||||
S 1
|
||||
1 0.1228110 1.0000000
|
||||
P 1
|
||||
1 0.1228110 1.0000000
|
||||
S 1
|
||||
1 0.0348000 1.0000000
|
||||
P 1
|
||||
1 0.0348000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 3
|
||||
1 1210.6200000 0.0650070
|
||||
2 182.7470000 0.3820400
|
||||
3 39.6673000 0.6765450
|
||||
S 3
|
||||
1 52.2236000 -0.1003100
|
||||
2 11.9629000 0.0650880
|
||||
3 3.2891100 0.9814550
|
||||
P 3
|
||||
1 52.2236000 0.1096460
|
||||
2 11.9629000 0.4576490
|
||||
3 3.2891100 0.6042610
|
||||
S 2
|
||||
1 1.2238400 -0.2860890
|
||||
2 0.4573030 1.2280600
|
||||
P 2
|
||||
1 1.2238400 0.1647770
|
||||
2 0.4573030 0.8708550
|
||||
S 1
|
||||
1 0.1422690 1.0000000
|
||||
P 1
|
||||
1 0.1422690 1.0000000
|
||||
S 1
|
||||
1 0.0405000 1.0000000
|
||||
P 1
|
||||
1 0.0405000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 3
|
||||
1 1376.4000000 0.0645827
|
||||
2 207.8570000 0.3803630
|
||||
3 45.1554000 0.6781900
|
||||
S 3
|
||||
1 60.8014000 -0.0987639
|
||||
2 13.9765000 0.0511338
|
||||
3 3.8871000 0.9913370
|
||||
P 3
|
||||
1 60.8014000 0.1085980
|
||||
2 13.9765000 0.4586820
|
||||
3 3.8871000 0.6019620
|
||||
S 2
|
||||
1 1.3529900 -0.2224010
|
||||
2 0.5269550 1.1825200
|
||||
P 2
|
||||
1 1.3529900 0.2192160
|
||||
2 0.5269550 0.8223210
|
||||
S 1
|
||||
1 0.1667140 1.0000000
|
||||
P 1
|
||||
1 0.1667140 1.0000000
|
||||
S 1
|
||||
1 0.0483000 1.0000000
|
||||
P 1
|
||||
1 0.0483000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 3
|
||||
1 1553.7100000 0.0641707
|
||||
2 234.6780000 0.3787970
|
||||
3 51.0121000 0.6797520
|
||||
S 3
|
||||
1 70.0453000 -0.0974661
|
||||
2 16.1473000 0.0390569
|
||||
3 4.5349200 0.9999160
|
||||
P 3
|
||||
1 70.0453000 0.1076190
|
||||
2 16.1473000 0.4595760
|
||||
3 4.5349200 0.6000410
|
||||
S 2
|
||||
1 1.5420900 -0.1768660
|
||||
2 0.6072670 1.1469000
|
||||
P 2
|
||||
1 1.5420900 0.2556870
|
||||
2 0.6072670 0.7898420
|
||||
S 1
|
||||
1 0.1953730 1.0000000
|
||||
P 1
|
||||
1 0.1953730 1.0000000
|
||||
S 1
|
||||
1 0.0600000 1.0000000
|
||||
P 1
|
||||
1 0.0600000 1.0000000
|
||||
|
||||
POTASSIUM
|
||||
S 3
|
||||
1 1721.1755000 0.0648747
|
||||
2 260.0163300 0.3808593
|
||||
3 56.6245540 0.6773681
|
||||
S 3
|
||||
1 71.5572000 -0.1093429
|
||||
2 15.4389400 0.1130640
|
||||
3 4.4745510 0.9462575
|
||||
P 3
|
||||
1 71.5572000 0.1339654
|
||||
2 15.4389400 0.5302673
|
||||
3 4.4745510 0.5117992
|
||||
S 3
|
||||
1 4.1212750 -0.2699730
|
||||
2 1.1886210 0.3646323
|
||||
3 0.3756740 0.8107533
|
||||
P 3
|
||||
1 4.1212750 0.0199492
|
||||
2 1.1886210 0.4340213
|
||||
3 0.3756740 0.6453226
|
||||
S 2
|
||||
1 0.2445770 -0.2688250
|
||||
2 0.0389720 1.1289830
|
||||
P 2
|
||||
1 0.2445770 0.0003081
|
||||
2 0.0389720 0.9998787
|
||||
S 1
|
||||
1 0.0160630 1.0000000
|
||||
P 1
|
||||
1 0.0160630 1.0000000
|
||||
S 1
|
||||
1 0.0047000 1.0000000
|
||||
P 1
|
||||
1 0.0047000 1.0000000
|
||||
|
||||
CALCIUM
|
||||
S 3
|
||||
1 1915.4348000 0.0646240
|
||||
2 289.5332400 0.3798380
|
||||
3 63.1063520 0.6783290
|
||||
S 3
|
||||
1 80.3974400 -0.1093030
|
||||
2 17.3307500 0.1089000
|
||||
3 5.0836240 0.9492770
|
||||
P 3
|
||||
1 80.3974400 0.1354330
|
||||
2 17.3307500 0.5372220
|
||||
3 5.0836240 0.5018040
|
||||
S 3
|
||||
1 4.7822290 -0.2816070
|
||||
2 1.4625580 0.3410510
|
||||
3 0.4792230 0.8381040
|
||||
P 3
|
||||
1 4.7822290 0.0190090
|
||||
2 1.4625580 0.4360380
|
||||
3 0.4792230 0.6386710
|
||||
S 2
|
||||
1 0.4396820 -0.2697050
|
||||
2 0.0591300 1.1132930
|
||||
P 2
|
||||
1 0.4396820 0.0003080
|
||||
2 0.0591300 0.9998960
|
||||
S 1
|
||||
1 0.0238970 1.0000000
|
||||
P 1
|
||||
1 0.0238970 1.0000000
|
||||
S 1
|
||||
1 0.0071000 1.0000000
|
||||
P 1
|
||||
1 0.0071000 1.0000000
|
||||
|
||||
|
||||
@ -1,241 +0,0 @@
|
||||
SODIUM
|
||||
S 3
|
||||
1 547.6130000 0.0674911
|
||||
2 82.0678000 0.3935050
|
||||
3 17.6917000 0.6656050
|
||||
S 3
|
||||
1 17.5407000 -0.1119370
|
||||
2 3.7939800 0.2546540
|
||||
3 0.9064410 0.8444170
|
||||
P 3
|
||||
1 17.5407000 0.1282330
|
||||
2 3.7939800 0.4715330
|
||||
3 0.9064410 0.6042730
|
||||
S 2
|
||||
1 0.5018240 -0.2196600
|
||||
2 0.0609458 1.0891200
|
||||
P 2
|
||||
1 0.5018240 0.0090665
|
||||
2 0.0609458 0.9972020
|
||||
S 1
|
||||
1 0.0244349 1.0000000
|
||||
P 1
|
||||
1 0.0244349 1.0000000
|
||||
S 1
|
||||
1 0.0076000 1.0000000
|
||||
P 1
|
||||
1 0.0076000 1.0000000
|
||||
D 1
|
||||
1 0.1750000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 3
|
||||
1 652.8410000 0.0675982
|
||||
2 98.3805000 0.3917780
|
||||
3 21.2996000 0.6666610
|
||||
S 3
|
||||
1 23.3727000 -0.1102460
|
||||
2 5.1995300 0.1841190
|
||||
3 1.3150800 0.8963990
|
||||
P 3
|
||||
1 23.3727000 0.1210140
|
||||
2 5.1995300 0.4628100
|
||||
3 1.3150800 0.6069070
|
||||
S 2
|
||||
1 0.6113490 -0.3611010
|
||||
2 0.1418410 1.2150500
|
||||
P 2
|
||||
1 0.6113490 0.0242633
|
||||
2 0.1418410 0.9866730
|
||||
S 1
|
||||
1 0.0464011 1.0000000
|
||||
P 1
|
||||
1 0.0464011 1.0000000
|
||||
S 1
|
||||
1 0.0146000 1.0000000
|
||||
P 1
|
||||
1 0.0146000 1.0000000
|
||||
D 1
|
||||
1 0.1750000 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 3
|
||||
1 775.7370000 0.0668347
|
||||
2 116.9520000 0.3890610
|
||||
3 25.3326000 0.6694680
|
||||
S 3
|
||||
1 29.4796000 -0.1079020
|
||||
2 6.6331400 0.1462450
|
||||
3 1.7267500 0.9237300
|
||||
P 3
|
||||
1 29.4796000 0.1175740
|
||||
2 6.6331400 0.4611740
|
||||
3 1.7267500 0.6055350
|
||||
S 2
|
||||
1 0.9461600 -0.3203270
|
||||
2 0.2025060 1.1841200
|
||||
P 2
|
||||
1 0.9461600 0.0519383
|
||||
2 0.2025060 0.9726600
|
||||
S 1
|
||||
1 0.0639088 1.0000000
|
||||
P 1
|
||||
1 0.0639088 1.0000000
|
||||
S 1
|
||||
1 0.0318000 1.0000000
|
||||
P 1
|
||||
1 0.0318000 1.0000000
|
||||
D 1
|
||||
1 0.3250000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 3
|
||||
1 910.6550000 0.0660823
|
||||
2 137.3360000 0.3862290
|
||||
3 29.7601000 0.6723800
|
||||
S 3
|
||||
1 36.6716000 -0.1045110
|
||||
2 8.3172900 0.1074100
|
||||
3 2.2164500 0.9514460
|
||||
P 3
|
||||
1 36.6716000 0.1133550
|
||||
2 8.3172900 0.4575780
|
||||
3 2.2164500 0.6074270
|
||||
S 2
|
||||
1 1.0791300 -0.3761080
|
||||
2 0.3024220 1.2516500
|
||||
P 2
|
||||
1 1.0791300 0.0671030
|
||||
2 0.3024220 0.9568830
|
||||
S 1
|
||||
1 0.0933392 1.0000000
|
||||
P 1
|
||||
1 0.0933392 1.0000000
|
||||
S 1
|
||||
1 0.0331000 1.0000000
|
||||
P 1
|
||||
1 0.0331000 1.0000000
|
||||
D 1
|
||||
1 0.4500000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 3
|
||||
1 1054.9000000 0.0655410
|
||||
2 159.1950000 0.3840360
|
||||
3 34.5304000 0.6745410
|
||||
S 3
|
||||
1 44.2866000 -0.1021300
|
||||
2 10.1019000 0.0815920
|
||||
3 2.7399700 0.9697880
|
||||
P 3
|
||||
1 44.2866000 0.1108510
|
||||
2 10.1019000 0.4564950
|
||||
3 2.7399700 0.6069360
|
||||
S 2
|
||||
1 1.2186500 -0.3714950
|
||||
2 0.3955460 1.2709900
|
||||
P 2
|
||||
1 1.2186500 0.0915820
|
||||
2 0.3955460 0.9349240
|
||||
S 1
|
||||
1 0.1228110 1.0000000
|
||||
P 1
|
||||
1 0.1228110 1.0000000
|
||||
S 1
|
||||
1 0.0348000 1.0000000
|
||||
P 1
|
||||
1 0.0348000 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 3
|
||||
1 1210.6200000 0.0650070
|
||||
2 182.7470000 0.3820400
|
||||
3 39.6673000 0.6765450
|
||||
S 3
|
||||
1 52.2236000 -0.1003100
|
||||
2 11.9629000 0.0650880
|
||||
3 3.2891100 0.9814550
|
||||
P 3
|
||||
1 52.2236000 0.1096460
|
||||
2 11.9629000 0.4576490
|
||||
3 3.2891100 0.6042610
|
||||
S 2
|
||||
1 1.2238400 -0.2860890
|
||||
2 0.4573030 1.2280600
|
||||
P 2
|
||||
1 1.2238400 0.1647770
|
||||
2 0.4573030 0.8708550
|
||||
S 1
|
||||
1 0.1422690 1.0000000
|
||||
P 1
|
||||
1 0.1422690 1.0000000
|
||||
S 1
|
||||
1 0.0405000 1.0000000
|
||||
P 1
|
||||
1 0.0405000 1.0000000
|
||||
D 1
|
||||
1 0.6500000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 3
|
||||
1 1376.4000000 0.0645827
|
||||
2 207.8570000 0.3803630
|
||||
3 45.1554000 0.6781900
|
||||
S 3
|
||||
1 60.8014000 -0.0987639
|
||||
2 13.9765000 0.0511338
|
||||
3 3.8871000 0.9913370
|
||||
P 3
|
||||
1 60.8014000 0.1085980
|
||||
2 13.9765000 0.4586820
|
||||
3 3.8871000 0.6019620
|
||||
S 2
|
||||
1 1.3529900 -0.2224010
|
||||
2 0.5269550 1.1825200
|
||||
P 2
|
||||
1 1.3529900 0.2192160
|
||||
2 0.5269550 0.8223210
|
||||
S 1
|
||||
1 0.1667140 1.0000000
|
||||
P 1
|
||||
1 0.1667140 1.0000000
|
||||
S 1
|
||||
1 0.0483000 1.0000000
|
||||
P 1
|
||||
1 0.0483000 1.0000000
|
||||
D 1
|
||||
1 0.7500000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 3
|
||||
1 1553.7100000 0.0641707
|
||||
2 234.6780000 0.3787970
|
||||
3 51.0121000 0.6797520
|
||||
S 3
|
||||
1 70.0453000 -0.0974661
|
||||
2 16.1473000 0.0390569
|
||||
3 4.5349200 0.9999160
|
||||
P 3
|
||||
1 70.0453000 0.1076190
|
||||
2 16.1473000 0.4595760
|
||||
3 4.5349200 0.6000410
|
||||
S 2
|
||||
1 1.5420900 -0.1768660
|
||||
2 0.6072670 1.1469000
|
||||
P 2
|
||||
1 1.5420900 0.2556870
|
||||
2 0.6072670 0.7898420
|
||||
S 1
|
||||
1 0.1953730 1.0000000
|
||||
P 1
|
||||
1 0.1953730 1.0000000
|
||||
S 1
|
||||
1 0.0600000 1.0000000
|
||||
P 1
|
||||
1 0.0600000 1.0000000
|
||||
D 1
|
||||
1 0.8500000 1.0000000
|
||||
|
||||
|
||||
1904
data/basis/3-21g
1904
data/basis/3-21g
File diff suppressed because it is too large
Load Diff
@ -1,209 +0,0 @@
|
||||
SODIUM
|
||||
S 3
|
||||
1 547.6130000 0.0674911
|
||||
2 82.0678000 0.3935050
|
||||
3 17.6917000 0.6656050
|
||||
S 3
|
||||
1 17.5407000 -0.1119370
|
||||
2 3.7939800 0.2546540
|
||||
3 0.9064410 0.8444170
|
||||
P 3
|
||||
1 17.5407000 0.1282330
|
||||
2 3.7939800 0.4715330
|
||||
3 0.9064410 0.6042730
|
||||
S 2
|
||||
1 0.5018240 -0.2196600
|
||||
2 0.0609458 1.0891200
|
||||
P 2
|
||||
1 0.5018240 0.0090665
|
||||
2 0.0609458 0.9972020
|
||||
S 1
|
||||
1 0.0244349 1.0000000
|
||||
P 1
|
||||
1 0.0244349 1.0000000
|
||||
D 1
|
||||
1 0.1750000 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 3
|
||||
1 652.8410000 0.0675982
|
||||
2 98.3805000 0.3917780
|
||||
3 21.2996000 0.6666610
|
||||
S 3
|
||||
1 23.3727000 -0.1102460
|
||||
2 5.1995300 0.1841190
|
||||
3 1.3150800 0.8963990
|
||||
P 3
|
||||
1 23.3727000 0.1210140
|
||||
2 5.1995300 0.4628100
|
||||
3 1.3150800 0.6069070
|
||||
S 2
|
||||
1 0.6113490 -0.3611010
|
||||
2 0.1418410 1.2150500
|
||||
P 2
|
||||
1 0.6113490 0.0242633
|
||||
2 0.1418410 0.9866730
|
||||
S 1
|
||||
1 0.0464011 1.0000000
|
||||
P 1
|
||||
1 0.0464011 1.0000000
|
||||
D 1
|
||||
1 0.1750000 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 3
|
||||
1 775.7370000 0.0668347
|
||||
2 116.9520000 0.3890610
|
||||
3 25.3326000 0.6694680
|
||||
S 3
|
||||
1 29.4796000 -0.1079020
|
||||
2 6.6331400 0.1462450
|
||||
3 1.7267500 0.9237300
|
||||
P 3
|
||||
1 29.4796000 0.1175740
|
||||
2 6.6331400 0.4611740
|
||||
3 1.7267500 0.6055350
|
||||
S 2
|
||||
1 0.9461600 -0.3203270
|
||||
2 0.2025060 1.1841200
|
||||
P 2
|
||||
1 0.9461600 0.0519383
|
||||
2 0.2025060 0.9726600
|
||||
S 1
|
||||
1 0.0639088 1.0000000
|
||||
P 1
|
||||
1 0.0639088 1.0000000
|
||||
D 1
|
||||
1 0.3250000 1.0000000
|
||||
|
||||
SILICON
|
||||
S 3
|
||||
1 910.6550000 0.0660823
|
||||
2 137.3360000 0.3862290
|
||||
3 29.7601000 0.6723800
|
||||
S 3
|
||||
1 36.6716000 -0.1045110
|
||||
2 8.3172900 0.1074100
|
||||
3 2.2164500 0.9514460
|
||||
P 3
|
||||
1 36.6716000 0.1133550
|
||||
2 8.3172900 0.4575780
|
||||
3 2.2164500 0.6074270
|
||||
S 2
|
||||
1 1.0791300 -0.3761080
|
||||
2 0.3024220 1.2516500
|
||||
P 2
|
||||
1 1.0791300 0.0671030
|
||||
2 0.3024220 0.9568830
|
||||
S 1
|
||||
1 0.0933392 1.0000000
|
||||
P 1
|
||||
1 0.0933392 1.0000000
|
||||
D 1
|
||||
1 0.4500000 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 3
|
||||
1 1054.9000000 0.0655410
|
||||
2 159.1950000 0.3840360
|
||||
3 34.5304000 0.6745410
|
||||
S 3
|
||||
1 44.2866000 -0.1021300
|
||||
2 10.1019000 0.0815920
|
||||
3 2.7399700 0.9697880
|
||||
P 3
|
||||
1 44.2866000 0.1108510
|
||||
2 10.1019000 0.4564950
|
||||
3 2.7399700 0.6069360
|
||||
S 2
|
||||
1 1.2186500 -0.3714950
|
||||
2 0.3955460 1.2709900
|
||||
P 2
|
||||
1 1.2186500 0.0915820
|
||||
2 0.3955460 0.9349240
|
||||
S 1
|
||||
1 0.1228110 1.0000000
|
||||
P 1
|
||||
1 0.1228110 1.0000000
|
||||
D 1
|
||||
1 0.5500000 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 3
|
||||
1 1210.6200000 0.0650070
|
||||
2 182.7470000 0.3820400
|
||||
3 39.6673000 0.6765450
|
||||
S 3
|
||||
1 52.2236000 -0.1003100
|
||||
2 11.9629000 0.0650880
|
||||
3 3.2891100 0.9814550
|
||||
P 3
|
||||
1 52.2236000 0.1096460
|
||||
2 11.9629000 0.4576490
|
||||
3 3.2891100 0.6042610
|
||||
S 2
|
||||
1 1.2238400 -0.2860890
|
||||
2 0.4573030 1.2280600
|
||||
P 2
|
||||
1 1.2238400 0.1647770
|
||||
2 0.4573030 0.8708550
|
||||
S 1
|
||||
1 0.1422690 1.0000000
|
||||
P 1
|
||||
1 0.1422690 1.0000000
|
||||
D 1
|
||||
1 0.6500000 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 3
|
||||
1 1376.4000000 0.0645827
|
||||
2 207.8570000 0.3803630
|
||||
3 45.1554000 0.6781900
|
||||
S 3
|
||||
1 60.8014000 -0.0987639
|
||||
2 13.9765000 0.0511338
|
||||
3 3.8871000 0.9913370
|
||||
P 3
|
||||
1 60.8014000 0.1085980
|
||||
2 13.9765000 0.4586820
|
||||
3 3.8871000 0.6019620
|
||||
S 2
|
||||
1 1.3529900 -0.2224010
|
||||
2 0.5269550 1.1825200
|
||||
P 2
|
||||
1 1.3529900 0.2192160
|
||||
2 0.5269550 0.8223210
|
||||
S 1
|
||||
1 0.1667140 1.0000000
|
||||
P 1
|
||||
1 0.1667140 1.0000000
|
||||
D 1
|
||||
1 0.7500000 1.0000000
|
||||
|
||||
ARGON
|
||||
S 3
|
||||
1 1553.7100000 0.0641707
|
||||
2 234.6780000 0.3787970
|
||||
3 51.0121000 0.6797520
|
||||
S 3
|
||||
1 70.0453000 -0.0974661
|
||||
2 16.1473000 0.0390569
|
||||
3 4.5349200 0.9999160
|
||||
P 3
|
||||
1 70.0453000 0.1076190
|
||||
2 16.1473000 0.4595760
|
||||
3 4.5349200 0.6000410
|
||||
S 2
|
||||
1 1.5420900 -0.1768660
|
||||
2 0.6072670 1.1469000
|
||||
P 2
|
||||
1 1.5420900 0.2556870
|
||||
2 0.6072670 0.7898420
|
||||
S 1
|
||||
1 0.1953730 1.0000000
|
||||
P 1
|
||||
1 0.1953730 1.0000000
|
||||
D 1
|
||||
1 0.8500000 1.0000000
|
||||
|
||||
|
||||
@ -1,335 +0,0 @@
|
||||
HYDROGEN
|
||||
S 2
|
||||
1 4.50036231 0.15631167
|
||||
2 0.68128924 0.90466909
|
||||
S 1
|
||||
1 0.15137639 1.0000000
|
||||
|
||||
HELIUM
|
||||
S 2
|
||||
1 13.62310172 0.17525420
|
||||
2 1.99894370 0.89346310
|
||||
S 1
|
||||
1 0.38294258 1.0000000
|
||||
|
||||
LITHIUM
|
||||
S 3
|
||||
1 261.70980712 0.02718392
|
||||
2 39.38599444 0.19946919
|
||||
3 8.90009112 0.84471834
|
||||
S 2
|
||||
1 2.4055052 0.5668080
|
||||
2 0.7056404 0.4969321
|
||||
P 2
|
||||
1 2.4055052 -0.0003168
|
||||
2 0.7056404 1.0002034
|
||||
S 1
|
||||
1 0.0477987 1.0000000
|
||||
P 1
|
||||
1 0.0477987 1.0000000
|
||||
|
||||
BERYLLIUM
|
||||
S 3
|
||||
1 503.79744442 0.02656239
|
||||
2 75.82361701 0.19608914
|
||||
3 17.18781371 0.84744314
|
||||
S 2
|
||||
1 4.7133022 0.5525236
|
||||
2 1.4188020 0.5089785
|
||||
P 2
|
||||
1 4.7133022 -0.0093932
|
||||
2 1.4188020 1.0061113
|
||||
S 1
|
||||
1 0.1045489 1.0000000
|
||||
P 1
|
||||
1 0.1045489 1.0000000
|
||||
|
||||
BORON
|
||||
S 3
|
||||
1 338.23459961 0.03374414
|
||||
2 50.98058060 0.23775108
|
||||
3 11.39060370 0.81212145
|
||||
S 2
|
||||
1 0.5671686 0.2264994
|
||||
2 0.1423699 0.8250854
|
||||
P 2
|
||||
1 0.5671686 0.4391700
|
||||
2 0.1423699 0.6809589
|
||||
S 1
|
||||
1 3.0318278 1.0000000
|
||||
P 1
|
||||
1 3.0318278 1.0000000
|
||||
|
||||
CARBON
|
||||
S 3
|
||||
1 499.24042249 0.03330322
|
||||
2 75.25419194 0.23617745
|
||||
3 16.86538669 0.81336259
|
||||
S 2
|
||||
1 0.8973948 0.2400857
|
||||
2 0.2174677 0.8160376
|
||||
P 2
|
||||
1 0.8973948 0.4621468
|
||||
2 0.2174677 0.6652910
|
||||
S 1
|
||||
1 4.5266045 1.0000000
|
||||
P 1
|
||||
1 4.5266045 1.0000000
|
||||
|
||||
NITROGEN
|
||||
S 3
|
||||
1 693.92431602 0.03294106
|
||||
2 104.60302038 0.23480293
|
||||
3 23.49023698 0.81448223
|
||||
S 2
|
||||
1 1.2906896 0.2487678
|
||||
2 0.3074229 0.8099703
|
||||
P 2
|
||||
1 1.2906896 0.4766938
|
||||
2 0.3074229 0.6545521
|
||||
S 1
|
||||
1 6.3345667 1.0000000
|
||||
P 1
|
||||
1 6.3345667 1.0000000
|
||||
|
||||
OXYGEN
|
||||
S 3
|
||||
1 910.10034975 0.03280967
|
||||
2 137.19711335 0.23422391
|
||||
3 30.85279077 0.81490980
|
||||
S 2
|
||||
1 1.7288589 0.2738966
|
||||
2 0.3995477 0.7911244
|
||||
P 2
|
||||
1 1.7288589 0.4815575
|
||||
2 0.3995477 0.6544786
|
||||
S 1
|
||||
1 8.3506598 1.0000000
|
||||
P 1
|
||||
1 8.3506598 1.0000000
|
||||
|
||||
FLUORINE
|
||||
S 3
|
||||
1 1162.26781448 0.03263225
|
||||
2 175.21411023 0.23347259
|
||||
3 39.44340117 0.81551836
|
||||
S 2
|
||||
1 0.5074697 0.7810006
|
||||
2 2.2356275 0.2875295
|
||||
P 2
|
||||
1 0.5074697 0.6514899
|
||||
2 2.2356275 0.4876855
|
||||
S 1
|
||||
1 10.6990817 1.0000000
|
||||
P 1
|
||||
1 10.6990817 1.0000000
|
||||
|
||||
NEON
|
||||
S 3
|
||||
1 1451.46006052 0.03243674
|
||||
2 218.80907282 0.23265762
|
||||
3 49.29660639 0.81620225
|
||||
S 2
|
||||
1 0.6313923 0.7759737
|
||||
2 2.8144747 0.2945506
|
||||
P 2
|
||||
1 0.6313923 0.6484726
|
||||
2 2.8144747 0.4928525
|
||||
S 1
|
||||
1 13.3889540 1.0000000
|
||||
P 1
|
||||
1 13.3889540 1.0000000
|
||||
|
||||
SODIUM
|
||||
S 3
|
||||
1 7320.01017255 0.02330366
|
||||
2 1099.21475690 0.17562017
|
||||
3 248.47102766 0.86488331
|
||||
S 3
|
||||
1 68.1051728 0.3540283
|
||||
2 20.8661276 0.5735751
|
||||
3 6.4946014 0.1673502
|
||||
P 3
|
||||
1 68.1051728 0.0462077
|
||||
2 20.8661276 0.2134710
|
||||
3 6.4946014 0.8276304
|
||||
S 2
|
||||
1 2.0250827 0.5518979
|
||||
2 0.6063515 0.5101106
|
||||
P 2
|
||||
1 2.0250827 0.6104457
|
||||
2 0.6063515 0.4887760
|
||||
S 1
|
||||
1 0.0420443 1.0000000
|
||||
P 1
|
||||
1 0.0420443 1.0000000
|
||||
|
||||
MAGNESIUM
|
||||
S 3
|
||||
1 9468.12001271 0.02306231
|
||||
2 1421.53310401 0.17358024
|
||||
3 321.28960847 0.86656933
|
||||
S 3
|
||||
1 88.0806445 0.3278306
|
||||
2 27.0170116 0.5707361
|
||||
3 8.5871857 0.1985993
|
||||
P 3
|
||||
1 88.0806445 0.0456736
|
||||
2 27.0170116 0.2108545
|
||||
3 8.5871857 0.8281090
|
||||
S 2
|
||||
1 2.7439323 0.4841054
|
||||
2 0.8579011 0.5735537
|
||||
P 2
|
||||
1 2.7439323 0.6090629
|
||||
2 0.8579011 0.4838957
|
||||
S 1
|
||||
1 0.0720620 1.0000000
|
||||
P 1
|
||||
1 0.0720620 1.0000000
|
||||
|
||||
ALUMINUM
|
||||
S 3
|
||||
1 11793.72923854 0.02289401
|
||||
2 1770.45604036 0.17213922
|
||||
3 400.06339907 0.86776492
|
||||
S 3
|
||||
1 109.6400702 0.3105346
|
||||
2 33.6478488 0.5666240
|
||||
3 10.8373747 0.2211995
|
||||
P 3
|
||||
1 109.6400702 0.0451815
|
||||
2 33.6478488 0.2092805
|
||||
3 10.8373747 0.8284277
|
||||
S 2
|
||||
1 3.5254310 0.4406920
|
||||
2 1.1426148 0.6125828
|
||||
P 2
|
||||
1 3.5254310 0.6117759
|
||||
2 1.1426148 0.4758892
|
||||
S 1
|
||||
1 0.1132940 1.0000000
|
||||
P 1
|
||||
1 0.1132940 1.0000000
|
||||
|
||||
SILICON
|
||||
S 3
|
||||
1 13955.62828382 0.02280973
|
||||
2 2094.81304780 0.17143469
|
||||
3 473.12990622 0.86836878
|
||||
S 3
|
||||
1 129.4740398 0.3061627
|
||||
2 39.6916235 0.5663350
|
||||
3 12.8265855 0.2259984
|
||||
P 3
|
||||
1 129.4740398 0.0228097
|
||||
2 39.6916235 0.2097172
|
||||
3 12.8265855 0.8279136
|
||||
S 2
|
||||
1 4.2220107 0.4376679
|
||||
2 1.4174756 0.6125188
|
||||
P 2
|
||||
1 4.2220107 0.6281427
|
||||
2 1.4174756 0.4536954
|
||||
S 1
|
||||
1 0.1638884 1.0000000
|
||||
P 1
|
||||
1 0.1638884 1.0000000
|
||||
|
||||
PHOSPHORUS
|
||||
S 3
|
||||
1 15151.94544206 0.02286522
|
||||
2 2274.34114677 0.17211413
|
||||
3 513.08292993 0.86787870
|
||||
S 3
|
||||
1 139.8203604 0.3270060
|
||||
2 42.6622982 0.5743894
|
||||
3 13.5916282 0.1952971
|
||||
P 3
|
||||
1 139.8203604 0.0228652
|
||||
2 42.6622982 0.2145737
|
||||
3 13.5916282 0.8251566
|
||||
S 2
|
||||
1 4.4731734 0.5288481
|
||||
2 1.5583886 0.5196746
|
||||
P 2
|
||||
1 4.4731734 0.6843779
|
||||
2 1.5583886 0.3881232
|
||||
S 1
|
||||
1 0.2203438 1.0000000
|
||||
P 1
|
||||
1 0.2203438 1.0000000
|
||||
|
||||
SULFUR
|
||||
S 3
|
||||
1 12715.98885260 0.02351515
|
||||
2 1909.10567091 0.17838697
|
||||
3 429.10047704 0.86294128
|
||||
S 3
|
||||
1 115.2856604 0.4539866
|
||||
2 34.5442995 0.5613456
|
||||
3 10.4321074 0.0647941
|
||||
P 3
|
||||
1 115.2856604 0.0508694
|
||||
2 34.5442995 0.2501660
|
||||
3 10.4321074 0.7988686
|
||||
S 2
|
||||
1 0.7834588 0.1604044
|
||||
2 0.2143250 0.8748423
|
||||
P 2
|
||||
1 0.7834588 0.3429796
|
||||
2 0.2143250 0.7527595
|
||||
S 1
|
||||
1 3.2298061 1.0000000
|
||||
P 1
|
||||
1 3.2298061 1.0000000
|
||||
|
||||
CHLORINE
|
||||
S 3
|
||||
1 14500.35608106 0.02344138
|
||||
2 2176.80649430 0.17792925
|
||||
3 488.98549689 0.86335580
|
||||
S 3
|
||||
1 131.1386603 0.4530395
|
||||
2 39.2194217 0.5631736
|
||||
3 11.8894499 0.0636309
|
||||
P 3
|
||||
1 131.1386603 0.0509077
|
||||
2 39.2194217 0.2500132
|
||||
3 11.8894499 0.7986268
|
||||
S 2
|
||||
1 0.8699623 0.2313082
|
||||
2 0.2462718 0.8137426
|
||||
P 2
|
||||
1 0.8699623 0.3970012
|
||||
2 0.2462718 0.7022388
|
||||
S 1
|
||||
1 3.7221385 1.0000000
|
||||
P 1
|
||||
1 3.7221385 1.0000000
|
||||
|
||||
ARGON
|
||||
S 3
|
||||
1 16573.92190582 0.02334667
|
||||
2 2487.85495144 0.17728956
|
||||
3 558.59858877 0.86391334
|
||||
S 3
|
||||
1 149.6098098 0.4474468
|
||||
2 44.6949256 0.5662798
|
||||
3 13.6070650 0.0667210
|
||||
P 3
|
||||
1 149.6098098 0.0505754
|
||||
2 44.6949256 0.2494461
|
||||
3 13.6070650 0.7988248
|
||||
S 2
|
||||
1 1.0080542 0.2633373
|
||||
2 0.2877699 0.7855456
|
||||
P 2
|
||||
1 1.0080542 0.4261746
|
||||
2 0.2877699 0.6751394
|
||||
S 1
|
||||
1 4.3095468 1.0000000
|
||||
P 1
|
||||
1 4.3095468 1.0000000
|
||||
|
||||
|
||||
@ -1,401 +0,0 @@
|
||||
HYDROGEN
|
||||
S 2
|
||||
1 13.01072961 0.13140985
|
||||
2 1.96226117 0.92113973
|
||||
S 2
|
||||
1 0.44453873 0.52276833
|
||||
2 0.12194975 0.54767537
|
||||
|
||||
HELIUM
|
||||
S 2
|
||||
1 38.35494849 0.14069699
|
||||
2 5.76890973 0.91521787
|
||||
S 2
|
||||
1 1.23994099 0.51813571
|
||||
2 0.29757820 0.56557984
|
||||
|
||||
LITHIUM
|
||||
S 4
|
||||
1 6.22125269 0.78078507
|
||||
2 22.26326619 0.24241842
|
||||
3 97.91236393 0.05071977
|
||||
4 651.92839884 0.00665110
|
||||
S 2
|
||||
1 0.6332111 0.4493916
|
||||
2 1.9317406 0.6032110
|
||||
P 2
|
||||
1 0.6332111 0.9782011
|
||||
2 1.9317406 0.0311949
|
||||
S 2
|
||||
1 0.0724516 0.5053142
|
||||
2 0.0281069 0.5343244
|
||||
P 2
|
||||
1 0.0724516 0.5607442
|
||||
2 0.0281069 0.5041073
|
||||
|
||||
BERYLLIUM
|
||||
S 4
|
||||
1 1281.42397277 0.00638749
|
||||
2 192.45605825 0.04892235
|
||||
3 43.77835437 0.23614153
|
||||
4 12.28075755 0.78695107
|
||||
S 2
|
||||
1 3.8605221 0.5829254
|
||||
2 1.2886152 0.4686491
|
||||
P 2
|
||||
1 3.8605221 0.0490595
|
||||
2 1.2886152 0.9651129
|
||||
S 2
|
||||
1 0.1803211 0.4747599
|
||||
2 0.0590865 0.5785516
|
||||
P 2
|
||||
1 0.1803211 0.6556898
|
||||
2 0.0590865 0.4276269
|
||||
|
||||
BORON
|
||||
S 4
|
||||
1 14.79897262 0.77662984
|
||||
2 53.13843475 0.24686659
|
||||
3 233.85790611 0.05163985
|
||||
4 1556.51868555 0.00681146
|
||||
S 2
|
||||
1 4.5729469 0.7318617
|
||||
2 1.4651351 0.3145084
|
||||
P 2
|
||||
1 4.5729469 0.2130000
|
||||
2 1.4651351 0.8427725
|
||||
S 2
|
||||
1 0.3951872 0.4119663
|
||||
2 0.1115842 0.6519406
|
||||
P 2
|
||||
1 0.3951872 0.5213535
|
||||
2 0.1115842 0.5875077
|
||||
|
||||
CARBON
|
||||
S 4
|
||||
1 2324.66403640 0.00663675
|
||||
2 349.22183834 0.05032142
|
||||
3 79.30064261 0.24296909
|
||||
4 22.00625885 0.78100128
|
||||
S 2
|
||||
1 2.0355583 0.2977252
|
||||
2 6.7042043 0.7508876
|
||||
P 2
|
||||
1 2.0355583 0.8331265
|
||||
2 6.7042043 0.2307614
|
||||
S 2
|
||||
1 0.1660944 0.6202031
|
||||
2 0.5944799 0.4464955
|
||||
P 2
|
||||
1 0.1660944 0.5650697
|
||||
2 0.5944799 0.5457846
|
||||
|
||||
NITROGEN
|
||||
S 4
|
||||
1 3386.19941553 0.00641147
|
||||
2 508.59363913 0.04868181
|
||||
3 115.40912068 0.23762421
|
||||
4 31.91269701 0.78678387
|
||||
S 2
|
||||
1 2.8366964 0.3040602
|
||||
2 9.6071525 0.7472116
|
||||
P 2
|
||||
1 2.8366964 0.8351146
|
||||
2 9.6071525 0.2312800
|
||||
S 2
|
||||
1 0.2325638 0.6084392
|
||||
2 0.8408824 0.4597622
|
||||
P 2
|
||||
1 0.2325638 0.5526279
|
||||
2 0.8408824 0.5597836
|
||||
|
||||
OXYGEN
|
||||
S 4
|
||||
1 4530.85789482 0.00629477
|
||||
2 680.44844407 0.04781525
|
||||
3 154.30182625 0.23478343
|
||||
4 42.51652760 0.78995730
|
||||
S 2
|
||||
1 12.6632599 0.7578720
|
||||
2 3.6103608 0.2949348
|
||||
P 2
|
||||
1 12.6632599 0.2311675
|
||||
2 3.6103608 0.8382198
|
||||
S 2
|
||||
1 1.0750598 0.5134954
|
||||
2 0.2913296 0.5580519
|
||||
P 2
|
||||
1 1.0750598 0.5643707
|
||||
2 0.2913296 0.5510987
|
||||
|
||||
FLUORINE
|
||||
S 4
|
||||
1 5968.40531277 0.00615808
|
||||
2 896.22492628 0.04681854
|
||||
3 203.09522485 0.23139253
|
||||
4 55.77547708 0.79364873
|
||||
S 2
|
||||
1 4.6027811 0.2970974
|
||||
2 16.4624365 0.7573727
|
||||
P 2
|
||||
1 4.6027811 0.8412919
|
||||
2 16.4624365 0.2293523
|
||||
S 2
|
||||
1 0.3637554 0.5353187
|
||||
2 1.3640929 0.5379498
|
||||
P 2
|
||||
1 0.3637554 0.5474636
|
||||
2 1.3640929 0.5704022
|
||||
|
||||
NEON
|
||||
S 4
|
||||
1 7685.45939082 0.79717471
|
||||
2 1153.90851265 0.22813533
|
||||
3 261.31379877 0.04587396
|
||||
4 71.53455115 0.00602839
|
||||
S 2
|
||||
1 20.9439475 0.7532955
|
||||
2 5.7822049 0.3027628
|
||||
P 2
|
||||
1 20.9439475 0.2271806
|
||||
2 5.7822049 0.8440254
|
||||
S 2
|
||||
1 1.7042004 0.5484446
|
||||
2 0.4490377 0.5259749
|
||||