diff --git a/basis/321g.txt b/basis/321g.txt new file mode 100644 index 0000000..ba1176a --- /dev/null +++ b/basis/321g.txt @@ -0,0 +1,1212 @@ +! 3-21G EMSL Basis Set Exchange Library 2/24/08 7:08 PM +! Elements References +! -------- ---------- +! H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) +! Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, +! J. Am. Chem. Soc. 104, 2797 (1983). +! K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). +! Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). +! Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). +! Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). +! Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. +! E.D. Glendening and D. Feller, J. Phys. 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0.5945840 1.0000000 + P 1 + 1 0.2749920 1.0000000 + P 1 + 1 0.1115530 1.0000000 + D 3 + 1 144.0513900 0.1118300 + 2 40.5051460 0.4768350 + 3 13.0862440 0.5954170 + D 3 + 1 7.3715780 0.2537250 + 2 2.7248240 0.5788860 + 3 1.0266780 0.3325980 + $END diff --git a/basis/631g.txt b/basis/631g.txt new file mode 100644 index 0000000..89a1b8b --- /dev/null +++ b/basis/631g.txt @@ -0,0 +1,707 @@ +! 6-31G EMSL Basis Set Exchange Library 2/25/08 1:24 AM +! Elements References +! -------- ---------- +! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. +! Pople, J. Chem. Phys. 62, 2921 (1975). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, +! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! Note: He and Ne are unpublished basis sets taken from the Gaussian +! program +! + + $DATA + HYDROGEN + S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 + S 1 + 1 0.1612778 1.00000000 + HELIUM + S 3 + 1 38.4216340 0.0237660 + 2 5.7780300 0.1546790 + 3 1.2417740 0.4696300 + S 1 + 1 0.2979640 1.0000000 + LITHIUM + S 6 + 1 642.4189200 0.0021426 + 2 96.7985150 0.0162089 + 3 22.0911210 0.0773156 + 4 6.2010703 0.2457860 + 5 1.9351177 0.4701890 + 6 0.6367358 0.3454708 + L 3 + 1 2.3249184 -0.0350917 0.0089415 + 2 0.6324306 -0.1912328 0.1410095 + 3 0.0790534 1.0839878 0.9453637 + L 1 + 1 0.0359620 1.0000000 1.0000000 + BERYLLIUM + S 6 + 1 1264.5857000 0.0019448 + 2 189.9368100 0.0148351 + 3 43.1590890 0.0720906 + 4 12.0986630 0.2371542 + 5 3.8063232 0.4691987 + 6 1.2728903 0.3565202 + L 3 + 1 3.1964631 -0.1126487 0.0559802 + 2 0.7478133 -0.2295064 0.2615506 + 3 0.2199663 1.1869167 0.7939723 + L 1 + 1 0.0823099 1.0000000 1.0000000 + BORON + S 6 + 1 2068.8823000 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COPPER + S 6 + 1 76794.3800000 1.748161E-03 + 2 11530.7000000 1.339602E-02 + 3 2626.5750000 6.610885E-02 + 4 740.4903000 2.298265E-01 + 5 237.3528000 4.787675E-01 + 6 81.1581800 3.530739E-01 + L 6 + 1 1610.8140000 2.364055E-03 3.963307E-03 + 2 383.6367000 3.153635E-02 3.110223E-02 + 3 124.1733000 1.269452E-01 1.361350E-01 + 4 46.7467800 -2.262840E-02 3.492914E-01 + 5 19.0656900 -6.192080E-01 4.624780E-01 + 6 7.8715670 -4.585393E-01 2.020102E-01 + L 6 + 1 64.4573200 -4.331075E-03 -7.523725E-03 + 2 21.8521200 7.412307E-02 -2.975687E-02 + 3 9.4053430 2.542108E-01 6.849654E-02 + 4 3.9991680 -2.874843E-01 4.027141E-01 + 5 1.6702970 -7.291436E-01 4.908490E-01 + 6 0.6596270 -2.113951E-01 1.759268E-01 + L 3 + 1 2.6000880 0.05027577 -0.1702911 + 2 0.9630940 0.2650040 0.09310133 + 3 0.1361610 -1.1201550 0.9814336 + L 1 + 1 0.0473320 1.000000E+00 1.00000000 + D 3 + 1 30.8534100 9.199905E-02 + 2 8.2649850 3.985021E-01 + 3 2.4953320 6.917897E-01 + D 1 + 1 0.6676580 1.000000E+00 + ZINC + S 6 + 1 82400.9400000 1.743329E-03 + 2 12372.5500000 1.335966E-02 + 3 2818.3510000 6.594365E-02 + 4 794.5717000 2.294151E-01 + 5 254.7232000 4.785453E-01 + 6 87.1388000 3.537753E-01 + L 6 + 1 1732.5690000 2.361459E-03 3.963125E-03 + 2 412.7149000 3.150177E-02 3.113411E-02 + 3 133.6780000 1.272774E-01 1.363931E-01 + 4 50.3858500 -2.145928E-02 3.501266E-01 + 5 20.5835800 -6.197652E-01 4.623179E-01 + 6 8.5059400 -4.590180E-01 2.004995E-01 + L 6 + 1 69.3649200 -4.440098E-03 -7.689262E-03 + 2 23.6208200 7.505253E-02 -2.997982E-02 + 3 10.1847100 2.533111E-01 7.082411E-02 + 4 4.3340820 -2.881897E-01 4.046141E-01 + 5 1.8109180 -7.267052E-01 4.882325E-01 + 6 0.7148410 -2.133439E-01 1.751970E-01 + L 3 + 1 2.8238420 0.04898543 -0.1586763 + 2 1.0395430 0.2592793 0.08379327 + 3 0.1432640 -1.1157110 0.9840547 + L 1 + 1 0.0492960 1.000000E+00 1.00000000 + D 3 + 1 33.7076400 9.262648E-02 + 2 9.0611060 4.002980E-01 + 3 2.7383830 6.896608E-01 + D 1 + 1 0.7302940 1.000000E+00 + $END diff --git a/basis/631g_star.txt b/basis/631g_star.txt new file mode 100644 index 0000000..e38ac27 --- /dev/null +++ b/basis/631g_star.txt @@ -0,0 +1,778 @@ +! 6-31G* EMSL Basis Set Exchange Library 2/25/08 1:35 AM +! Elements References +! -------- ---------- +! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, +! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. +! Pople, J. Chem. Phys. 62, 2921 (1975). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, +! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! Note: He and Ne are unpublished basis sets taken from the Gaussian +! program +! + +! Elements References +! -------- ---------- +! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). +! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. +! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). +! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. +! 109, 1223 (1998) +! +! Note: He and Ne are unpublished basis sets taken from Gaussian. +! +! Note - Hydrogen and Helium are the same as 6-31G. This is also true +! for Gaussian program. +! - Teepanis March 17, 2010. +! + + $DATA + HYDROGEN + S 3 + 1 18.7311370 0.03349460 + 2 2.8253937 0.23472695 + 3 0.6401217 0.81375733 + S 1 + 1 0.1612778 1.00000000 + HELIUM + S 3 + 1 38.4216340 0.0237660 + 2 5.7780300 0.1546790 + 3 1.2417740 0.4696300 + S 1 + 1 0.2979640 1.0000000 + LITHIUM + S 6 + 1 642.4189200 0.0021426 + 2 96.7985150 0.0162089 + 3 22.0911210 0.0773156 + 4 6.2010703 0.2457860 + 5 1.9351177 0.4701890 + 6 0.6367358 0.3454708 + L 3 + 1 2.3249184 -0.0350917 0.0089415 + 2 0.6324306 -0.1912328 0.1410095 + 3 0.0790534 1.0839878 0.9453637 + L 1 + 1 0.0359620 1.0000000 1.0000000 + D 1 + 1 0.2000000 1.0000000 + BERYLLIUM + S 6 + 1 1264.5857000 0.0019448 + 2 189.9368100 0.0148351 + 3 43.1590890 0.0720906 + 4 12.0986630 0.2371542 + 5 3.8063232 0.4691987 + 6 1.2728903 0.3565202 + L 3 + 1 3.1964631 -0.1126487 0.0559802 + 2 0.7478133 -0.2295064 0.2615506 + 3 0.2199663 1.1869167 0.7939723 + L 1 + 1 0.0823099 1.0000000 1.0000000 + D 1 + 1 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Hathaithip Chachiyo from https://bse.pnl.gov/bse/portal on 07/09/17 +! v1.2.2 +! +! DZP EMSL Basis Set Exchange Library 7/8/17 11:53 PM +! Elements References +! -------- ---------- +! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: A. Canal Neto, E. P. Muniz, R. Centoducatte, and F. E. Jorge, Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms, J. Mol. Struct. (Theochem) 718, 219 (2005). +! K Ca Sc Ti V Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr: G. G. Camiletti, S. F. Machado, and F. E. Jorge, Gaussian Basis Set of Double Zeta Quality for Atoms K Through Kr: Application in DFT Calculations of Molecular Properties, J. Comp. Chem. 29, 2434 (2008). +! Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe: C. L. Barros, P. J. P. de Oliveira, F. E. Jorge, A. Canal Neto, and M. Campos, Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties, Mol. Phys. 108, 1965 (2010). +! Pt: R. C. de Berrêdo, and F. E. Jorge, All-electron double zeta basis sets for platinum: Estimating scalar relativistic effects on platinum(II) anticancer drugs, J. Mol. Struct. (Theochem) 961, 107 (2010). +! Cs Ba La Hf Ta W Re Os Ir Au Hg Tl Pb Bi Po At Rn: A. Canal Neto and F. E. Jorge, All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations, Chem. Phys. Lett. 582, 158 (2013). +! + + + +$DATA +HYDROGEN +S 3 + 1 12.98511484 0.0310449 + 2 1.95908134 0.2173262 + 3 0.44403649 0.7516287 +S 1 + 1 0.11282695 1.0000000 +P 1 + 1 0.80305095 1.0000000 + +HELIUM +S 3 + 1 38.38483920 0.0366871 + 2 5.77259177 0.2387262 + 3 1.24052238 0.7245867 +S 1 + 1 0.2971651 1.0000000 +P 1 + 1 1.3643371 1.0000000 + +LITHIUM +S 6 + 1 1467.55426442 0.0007642 + 2 219.90959664 0.0059761 + 3 48.31061694 0.0323452 + 4 12.88488293 0.1273631 + 5 3.93833592 0.3253596 + 6 1.34077556 0.4539207 +S 1 + 1 0.49506113 1.0000000 +S 1 + 1 0.07748193 1.0000000 +S 1 + 1 0.02917883 1.0000000 +P 4 + 1 3.24722245 0.0122361 + 2 0.64804185 0.0672413 + 3 0.16900956 0.2964133 + 4 0.05563182 0.7446554 +P 1 + 1 0.02046171 1.0000000 +D 1 + 1 0.09489967 1.0000000 + +BERYLLIUM +S 5 + 1 2155.37917119 0.0019582 + 2 320.28940827 0.0153785 + 3 71.05837415 0.0804127 + 4 19.48182345 0.2967821 + 5 6.17741048 0.6990783 +S 2 + 1 2.20597092 0.7492868 + 2 0.86172687 0.2814012 +S 1 + 1 0.17377808 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QZP EMSL Basis Set Exchange Library 9/10/18 5:35 AM +! Elements References +! -------- ---------- +! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar: P. L. Barbieri, P. A. Fantin, and F. E. Jorge, Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions, Mol. Phys. 104, 2945 (2006). +! K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe: G. A. Ceolin, R. C. de Berrêdo and F. E. Jorge, Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations, Theor. Chem. 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STO-3G EMSL Basis Set Exchange Library 7/9/10 10:56 PM +! Elements References +! -------- ---------- +! H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969). +! Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, +! J. Chem. Phys. 2769 (1970). +! K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart, +! Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980). +! Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian. +! Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. 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