Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
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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Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization
TL;DR: In this article, the deficiencies of common ab initio methods for the reliable prediction of the equilibrium structures of compounds composed of only the fluorine, oxygen and nitrogen atoms are investigated.
Journal ArticleDOI
Variations in the Peak Position of the 6.2 μm Interstellar Emission Feature: A Tracer of N in the Interstellar Polycyclic Aromatic Hydrocarbon Population
TL;DR: In this paper, the spectral properties of polycyclic aromatic nitrogen heterocycles (PANHs) were investigated in the context of the 6.2 micron emission.
Journal ArticleDOI
Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
Gregory S. Tschumper,Matthew L. Leininger,Brian C. Hoffman,Edward F. Valeev,Henry F. Schaefer,Martin Quack +5 more
TL;DR: In this paper, the authors characterized ten stationary points on the water dimer potential energy surface with the coupled-cluster technique, including all single and double excitations as well as a perturbative approximation of triple excitations.
Journal ArticleDOI
A new one-parameter progressive colle-salvetti-type correlation functional
TL;DR: One-parameter progressive (OP) functional as mentioned in this paper is a simplified correlation functional based on the Colle-Salvetti correlation functional, which can be adapted to any kind of exchange functional.
Journal ArticleDOI
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
TL;DR: An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing molecular energies is proposed and is named the "correlation consistent composite approach" (ccCA,ccCA-CBS-1, ccCA- CBS-2), which uses the correlation consistent polarized valence (cc-pVXZ) basis sets.
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.
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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.