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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Modelling the interaction of molecular hydrogen with lithium-doped hydrogen storage materials
TL;DR: In this paper, density functional theory and ab initio methods are used to investigate the interaction of one, two and three hydrogen molecules with Li + -doped benzene, a model for lithium-doped carbon-based and metal organic framework materials.
Journal ArticleDOI
Improved quantum mechanical study of the potential energy surface for the bithiophene molecule
TL;DR: In this article, the potential energy surface (PES) of 2,2′-bithiophene was investigated using Hartree-Fock, correlated MP2, MP4, CCSD, and density functional theory levels.
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Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base
Lihong Liu,Lihong Liu,Lihong Liu,Jian Liu,Jian Liu,Jian Liu,Todd J. Martínez,Todd J. Martínez +7 more
TL;DR: It is shown that both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.
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A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules
TL;DR: In this paper, the first model for calculating gauge-independent independent magnetic properties of solvated molecules using London atomic orbitals was presented, where the solvent is represented as a dielectric medium.
Journal ArticleDOI
Combined DFT and electrostatics study of the proton pumping mechanism in cytochrome c oxidase.
TL;DR: The results of calculations that combined first principles DFT and continuum electrostatics to evaluate the energetics of the key energy generating step of the model provide further support for the proposed His291 model of CcO pump and makes a specific prediction that could be targeted in the experimental test.
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.