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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Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept.
TL;DR: VOs are found by a simple algorithm based on singular value decomposition, which allows for the extraction of all valence-like orbitals from the large empty canonical orbital space, and are found to be nearly independent of the working basis set.
Journal ArticleDOI
Ab initio multireference CI determinations of the electron affinity of carbon and oxygen
David Feller,Ernest R. Davidson +1 more
TL;DR: In this article, the effects of variations in basis set and choice of CI reference space configurations on electron affinities were investigated using balanced [8s, 5p, 4d, 2f, 1g] contracted Gaussian basis sets.
Journal ArticleDOI
Reactivity of Small MoxOy- Clusters toward Methane and Ethane
TL;DR: The reactions of Mo2Oy- suboxide clusters with both methane and ethane have been studied with a combination of mass spectrometry, anion photoelectron spectroscopy, and density functional theory calculations, leading to definitive structural assignments for several of the products.
Journal ArticleDOI
Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy
John D. Watts,Michel Dupuis +1 more
TL;DR: The implementation of a second‐order Moller–Plesset perturbation theory (MP2) program on the IBM LCAP parallel supercomputers, where the use of the shared memory is essential for an efficient implementation.
Journal ArticleDOI
Prediction of the Reactivity Hazards for Organic Peroxides Using the QSPR Approach
Yuan Lu,Dedy Ng,M. Sam Mannan +2 more
TL;DR: In this paper, the authors used the quantitative structure−property relationship (QSPR) to predict the detected onset temperature (T0) and heat of decomposition (Qd) of organic peroxides for the estimation of thermal stability and severity of runaway reactions.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.