Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

Contracted basis sets of double zeta (DZ) quality for the atoms from K to Kr are presented. They were determined from fully optimized basis sets of primitive Gaussian‐type functions generated in atomic Hartree‐Fock calculations. Sets of Gaussian polarization functions optimized at the Möller‐Plesset second‐order level were added to the DZ basis set. This extends earlier work on segmented contracted DZ basis set for atoms H‐Ar. From this set, using the BP86 nonhybrid and B3LYP hybrid functionals, dissociation energy, geometric parameters, harmonic vibrational frequency, and electric dipole moment of a set of molecules were calculated and compared with results obtained with other basis sets and with experimental data reported in the literature. In addition, 57Fe and 77Se nuclear magnetic resonance chemical shifts in Fe(C5H5)2, H2Se, and CSe2 were calculated using density functional theory and gauge‐including atomic orbitals and, then, compared with theoretical and experimental values previously published in the literature. Except for chemical shift, one verifies that our results give the best agreement with experimental and benchmark values. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

[1]  L. Curtiss,et al.  Compact contracted basis sets for third‐row atoms: Ga–Kr , 1990 .

[2]  Frank Jensen,et al.  Polarization consistent basis sets: Principles , 2001 .

[3]  F. E. Jorge,et al.  HF and MP2 calculations on CN−, N2, AlF, SiO, PN, SC, ClB, and P2 using correlated molecular wave functions , 2006 .

[4]  W. Kutzelnigg,et al.  Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods , 1995 .

[5]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[6]  Martin Kaupp,et al.  The calculation of 17O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding , 1997 .

[7]  Frank Jensen,et al.  Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit , 2002 .

[8]  F. E. Jorge,et al.  Gaussian basis sets of 5 zeta valence quality for correlated wave functions , 2006 .

[9]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[10]  A. C. Neto,et al.  相関波動関数に対するGauss基底関数系 水素,ヘリウム,第一列そして第二列原子 , 2005 .

[11]  David Feller,et al.  Basis Set Selection for Molecular Calculations , 1986 .

[12]  Hans W. Horn,et al.  Fully optimized contracted Gaussian basis sets for atoms Li to Kr , 1992 .

[13]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[14]  F. E. Jorge,et al.  Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms , 2005 .

[15]  F. E. Jorge,et al.  Improved generator coordinate Hartree–Fock method: application to first-row atoms , 1999 .

[16]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[17]  Angela K. Wilson,et al.  Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton , 1993 .

[18]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[19]  F. Jorge,et al.  CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS: HF, MP2 AND DFT CALCULATIONS ON SECOND-ROW DIATOMIC HYDRIDES , 2006 .

[20]  J. Pople,et al.  Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .

[21]  Charles W. Bauschlicher,et al.  On correlation in the first row transition metal atoms , 1982 .

[22]  G. Schreckenbach,et al.  Density functional calculations of NMR chemical shifts and ESR g-tensors , 1998 .

[23]  F. E. Jorge,et al.  Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability , 2007 .

[24]  T. H. Dunning.  Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms , 1970 .

[25]  J. Gauss.  Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts , 1993 .

[26]  F. Jorge,et al.  Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms , 2007 .

[27]  Michael J. Frisch,et al.  Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .

[28]  P. Jeffrey Hay,et al.  Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms , 1977 .

[29]  Enrico Clementi,et al.  Modern Techniques in Computational Chemistry: MOTECC™ -89 , 1899 .

[30]  Trygve Helgaker,et al.  Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants , 1999 .

[31]  J. Pople,et al.  Møller–Plesset theory for atomic ground state energies , 1975 .

[32]  H. Duddeck.  Selenium-77 nuclear magnetic resonance spectroscopy , 1995 .

[33]  A. Schäfer,et al.  Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr , 1994 .

[34]  M. Bühl.  Density functional computations of transition metal NMR chemical shifts: dramatic effects of Hartree-Fock exchange , 1997 .

[35]  M. Bühl,et al.  The DFT route to NMR chemical shifts , 1999, J. Comput. Chem..

[36]  Georg Schreckenbach,et al.  The 57Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional , 1999 .

[37]  Mark A. Ratner,et al.  6-31G * basis set for atoms K through Zn , 1998 .

[38]  J. Pople,et al.  Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements , 2002 .

[39]  Thom H. Dunning,et al.  Gaussian basis sets for the atoms gallium through krypton , 1977 .

[40]  W. M. Haynes.  CRC Handbook of Chemistry and Physics , 1990 .

[41]  F. E. Jorge,et al.  Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions , 2006 .

[42]  A. Wachters,et al.  Gaussian Basis Set for Molecular Wavefunctions Containing Third‐Row Atoms , 1970 .

[43]  A. Haaland.  Molecular structure and bonding in the 3d metallocenes , 1979 .

[44]  F. Weigend,et al.  Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr , 2003 .