Electronic structure system Gaussian

We have extended the linear combination of Gaussian-type orbitals local-density functional approach to calculate the total energies and electronic structures of helical chain polymers[35]. This method was originally developed for molecular systems[36-40], and extended to two-dimensionally periodic sys-tems[41,42] and chain polymers[34j. The one-electron wavefunctions here are constructed from a linear combination of Bloch functions c>>, which are in turn constructed from a linear combination of nuclear-centered Gaussian-type orbitals Xylr) (in ihis case, products of Gaussians and the real solid spherical harmonics). The one-electron density matrix is given by... 

Gaussian 98M , available in 2002, is an implementation of the Gaussian 98 electronic structure modeling program for the Mac OS X environment. It models a broad range of molecular systems under a variety of conditions, and performs its computations starting from the basic laws of quantum mechanics. 

Abstract. BERTHA is a 4-component relativistic molecular structure program based on relativistic Gaussian (G-spinor) basis sets which is intended to make affordable studies of atomic and molecular electronic structure, particularly of systems containing high-Z elements. This paper reviews some of the novel technical features embodied in the code, and assesses its current status, its potential and its prospects. 

An important issue of the application of electronic structure theory to polyatomic systems is the selection of the appropriate basis set. As usual in quantum chemistry, a compromise between precision and computational cost has to be achieved. It is generally accepted that in order to obtain qualitatively correct theoretical results for valence excited states of polyatomic systems, a Gaussian basis set of at least double-zeta quality with polarization functions on all atoms (or at least on the heavy atoms) is necessary. For a correct description of Rydberg-type excited states, the basis set has to be augmented with additional diffuse Gaussian functions. Such basis sets were used in the calculations discussed below. 

Kudin, K., Scuseria, G. (1998). A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals. Chem. Phys. Lett. 289, 611-616. 

Erisch MJ et al (2009) GAUSSIAN 09 (Revision A.02). Gaussian Inc, Wallingford Ahlrichs R, Bar M, Haser M, Horn H, Kolmel C (1989) Electronic structure calculations on workstation computers the program system TURBOMOLE. Chem Phys Lett 162 165-169 Ditto M, Brunner H, Lippitsch ME (1991) Picosecond spectroscopy of dihydro bdiverdin. Chem Phys Lett 185 61-64... 

ADF Program System, Scientific Computing Modelling Nv Vrije Universiteit Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam The Netherlands J.B. Foresman A. Frisch (1996). Exploring Chemistry with Electronic Structure Methods, 2"" Edition, Gaussian Inc., Pittsburgh. 

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