Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
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Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.
TL;DR: The authors present sample calculations of the isotropic nuclear magnetic shielding constants of liquid water based on a large number of solute-solvent configurations derived from molecular dynamics simulations employing potentials which treat solvent polarization either explicitly or implicitly.
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Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.
Prakash Verma,Rodney J. Bartlett +1 more
TL;DR: A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials of the molecule.
Journal ArticleDOI
Ab initio study of the structure, infrared spectra, and heat of formation of C4
TL;DR: In this article, the lowest-lying 1Ag and 3Σ−g states of C4 have been studied using basis sets including f functions, quadratic configuration interaction, and full fourth-order Mo/ller-Plesset perturbation theory with multiple spin projection.
Journal ArticleDOI
Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes.
TL;DR: The spin filter effect of MnPc is very robust regardless of whether the open ends of the SWCNT electrodes are terminated by hydrogen, fluorine, or carbon dimers, demonstrating its promising applications in future molecular spintronics.
Journal ArticleDOI
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
TL;DR: In this article, the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields was established and a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
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The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.