Journal ArticleDOI
Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets
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In this article, three basis sets (minimal s −p, extended s−p, and minimal s -p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second-row atoms, and d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two-heavy-atom bond lengths even for molecules of normal valence.Abstract:
Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second row atoms. d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two‐heavy‐atom bond lengths even for molecules of normal valence.read more
Citations
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
Michelle Francl,William J. Pietro,Warren J. Hehre,J. Stephen Binkley,Mark S. Gordon,Douglas J. DeFrees,John A. Pople +6 more
TL;DR: In this article, the 631G* and 6 31G* basis sets were extended through the second-row of the periodic table and the Hartree-Fock wave functions were used to obtain the equilibrium geometries for one-heavy-atom hydrides.
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Optimization of equilibrium geometries and transition structures
TL;DR: In this paper, a modified conjugate gradient algorithm for geometry optimization is presented for use with ab initio MO methods, where the second derivative matrix rather than its inverse is updated employing the gradients.
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An approach to computing electrostatic charges for molecules
TL;DR: In this article, an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model is presented.
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A new oniom implementation in gaussian98. part i. the calculation of energies, gradients, vibrational frequencies and electric field derivatives
TL;DR: In this paper, a modified handling of the link atoms which are introduced to terminate the dangling bonds of the model system is presented, which allows the consistent combination of vibrational frequencies and the calculation of other molecular properties such as IR intensities, Raman intensities as well as dipole moments, polarizabilities, and hyperpolarizabilities.
Journal ArticleDOI
Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Art D. Bochevarov,Edward Harder,Thomas F. Hughes,Jeremy R. Greenwood,Dale A. Braden,Dean M. Philipp,David Rinaldo,Mathew D. Halls,Jing Zhang,Richard A. Friesner +9 more
TL;DR: Jaguar as mentioned in this paper is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size, such as density functional theory (DFT) and local second-order Moller-Plesset perturbation theory.
References
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Journal ArticleDOI
A Rapidly Convergent Descent Method for Minimization
Roger Fletcher,M. J. D. Powell +1 more
TL;DR: A number of theorems are proved to show that it always converges and that it converges rapidly, and this method has been used to solve a system of one hundred non-linear simultaneous equations.
Journal ArticleDOI
The effect of d-functions on molecular orbital energies for hydrocarbons
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, it was shown that the strained cyclic molecules cyclopropene and cyclopsopropane are preferentially stabilized by the addition of d functions, and the relative energies were given to an accuracy of 3 kcal/mole or better.
Journal ArticleDOI
Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules
TL;DR: In this paper, the 3s and 3p Slater-type atomic orbitals are represented by a small number of Gaussian functions and the use of these Gaussian representations in self-consistent molecular orbital calculations is presented.
Journal ArticleDOI
Self‐Consistent Perturbation Theory. I. Finite Perturbation Methods
TL;DR: In this article, a general method for quantum-mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure is proposed, which consists of the calculation of self-consistent molecular orbital wavefunctions (single determinants) in the presence of small but finite perturbations.