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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Refinement of the Sugar–Phosphate Backbone Torsion Beta for AMBER Force Fields Improves the Description of Z- and B-DNA
Marie Zgarbová,Jiří Šponer,Jiří Šponer,Michal Otyepka,Thomas E. Cheatham,Rodrigo Galindo-Murillo,Petr Jurečka +6 more
TL;DR: A refinement of this potential, β(OL1), which was derived using the recently introduced methodology that includes conformation-dependent solvation effects, significantly increases the stability of the dominant ZI backbone substate and improves the overall description of the Z-DNA backbone.
Journal ArticleDOI
Understanding the kinetics of spin-forbidden chemical reactions
TL;DR: It is shown that in cases where the surface-hopping probability is low, the kinetics of spin-forbidden reactions will be characterised by unusually unfavourable entropies of activation, which can be expected to compete poorly with spin-allowed reactions at high temperatures (or energies).
Journal ArticleDOI
Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).
TL;DR: The idea of "minimal distance conical intersections", which are points on the intersection seam that lie closest to some specified geometry such as the Franck-Condon point or a local minimum on the excited state, is introduced.
Journal ArticleDOI
Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
Hanneli R. Hudock,Benjamin G. Levine,Alexis L. Thompson,Helmut Satzger,David Townsend,N Gador,Susanne Ullrich,Albert Stolow,Todd J. Martínez +8 more
TL;DR: It is shown that a true minimum on the bright S2 electronic state is responsible for the first step that occurs on a femtosecond time scale, and it is suggested that subsequent barrier crossing to the minimal energy S2/S1 conical intersection isresponsible for the picosecond decay.
Journal ArticleDOI
Calculation of Optical Rotation Using Density Functional Theory
TL;DR: In this article, Hartree et al. used ab initio density functional theory (DFT) to calculate the frequency-dependent electric dipole−magnetic dipole polarizability tensor, βαβ(ν), for 30 rigid chiral molecules.
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.