Q1. What are the contributions in this paper?
In this paper, the authors proposed a 3.4-approximation algorithm for the 3.3-approaches.
GTOBAS: fitting continuum functions with Gaussian-type orbitals
TLDR
GTOBAS as mentioned in this paper is a program for fitting Gaussian-type orbitals (GTOs) to Bessel and Coulomb functions over a finite range, where the exponents of the GTOs are optimized using the method of Nestmann and Peyerimhoff [J. Phys. B 23 (1990) L773].About:
This article is published in Computer Physics Communications.The article was published on 2002-04-01 and is currently open access. It has received 207 citations till now. The article focuses on the topics: Gaussian & Bessel function.read more
Citations
More filters
Journal ArticleDOI
Electron–molecule collision calculations using the R-matrix method
TL;DR: The R-matrix method is an embedding procedure which is based on the division of space into an inner region where the physics is complicated and an outer region for which greatly simplified equations can be solved.
Journal ArticleDOI
UKRmol: a low-energy electron- and positron-molecule scattering suite
J. M. Carr,Pavlos G. Galiatsatos,Jimena D. Gorfinkiel,Alex G Harvey,M. A. Lysaght,Dermot Madden,Zdeněk Mašín,M. Plummer,Jonathan Tennyson,Hemal N. Varambhia +9 more
TL;DR: The UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules is described in this paper, together with the collision processes it is enabling to treat.
Journal ArticleDOI
Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method
TL;DR: The UK Molecular R-matrix Code as discussed by the authors is a synthesis between codes designed for quantum chemistry and electron atom scattering calculations, which has proved particularly popular for these studies but is difficult for the non-specialist to use.
Journal ArticleDOI
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method
TL;DR: UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code, using quantum chemistry codes such as Molpro to provide target molecular orbitals and the optional use of mixed Gaussian -- B-spline basis functions to represent the continuum.
Journal ArticleDOI
Low-energy electron collisions with tetrahydrofuran
TL;DR: In this paper, the authors performed calculations for electron collisions with tetrahydrofuran (THF) using the UK molecular R-matrix codes and reported ab initio integral cross section for incident energies up to 10 eV.
References
More filters
Book
Numerical Recipes in FORTRAN
TL;DR: The Diskette v 2.04, 3.5'' (720k) for IBM PC, PS/2 and compatibles [DOS] Reference Record created on 2004-09-07, modified on 2016-08-08.
Journal ArticleDOI
An efficient method for finding the minimum of a function of several variables without calculating derivatives
Book
Molecular Quantum Mechanics
Peter Atkins,Ronald S. Friedman +1 more
TL;DR: In this paper, the Schrodinger equation has been used to describe the properties of the Schröter equation for electronic structure calculations and its application in the field of molecular mechanics.
Book
Modern Techniques in Computational Chemistry: MOTECC™ -89
TL;DR: The MOTECC-89 project as mentioned in this paper was the first attempt at a large scale scientific computing department at IBM Research Laboratory in San Jose, California, where the main tasks were not related to chemistry, physics, statistical mechanics or fluid dynamics.
Journal ArticleDOI
Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions
TL;DR: A universal Gaussian basis set concept for the calculation of Rydberg and continuum states by pure L2 methods is presented in this article, which is based on the generation of optimised sequences of Gaussian exponents by maximising the overlap with a series of Slater-type functions characterised by a constant exponent and a variable principal quantum number.