GAUSSIAN program system

The optimized geometries are reported in Table 1. The total and relative energies of all species illustrated in Figure are presented in Table 2. All calculations have been carried out with the 82 and 90 versions of the GAUSSIAN program system [4]. 

This algorithm, standard in the widely used GAUSSIAN program system, is a rank-m update of the Hessian matrix, in an orthonormal basis [356], A basis of unit vectors is constructed in the m -dimensional vector space spanned by the increments Aq. For k = 1, m, define... 

The minimum level AO basis that is meaningful for ab initio correlated treatments is at least a 6-310 , 6-31G, or, better, DZP basis. ° The first two bases are in the GAUSSIAN program system, and the notation indicates that the core orbitals are represented by a single basis function involving a contraction of six Gaussian functions, while the valence s and p orbitals are described by two functions. The innermost, or least diffuse, function is a linear... 

Stone, A. J. (ed.). 1999. GDMA A program for performing distributed multipole analysis of wave functions calculated using the Gaussian program system. University of Cambridge, UK. 

Suppose one wanted to study a biological system, possibly as small as an amino acid or as big as a polypeptide or a small nucleotide strand. There are a number of computer programs equipped to handle such systems, including the Gaussian programs. 

W. Friedrichsen, unpublished results (1996). All calculations were done with the program systems MOPAC 6.0 and GAUSSIAN 92/DFT. 

Figure 4-1. Current SAC-CI program system released in Gaussian 03...

We will devote the least discussion here to the results of our ab initio molecular orbital calculations since these have been extensively discussed in two papers [35,36], While we again note that very extensive basis sets are required to properly treat N-inversion barriers [69], the 6-31G basis set in the GAUSSIAN program series [82] does appear to reproduce structural data reasonably well [35,36], The large systems treated here (up to 13 second-row atoms fully optimized at 6-31G ) were optimized on a Cray YMP-C916 supercomputer thanks to the hospitality of Cray Research, Inc. for David T Moore. 

Popkie, H. E., "GIPSY (Gaussian Integral Program System) A... 

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... 

In benchmark calculations [48, 120], however, one needs to perform atomic integrations of energy densities obtained from systems which satisfy the molecular virial theorem exactly (see discussion in Ref. [120]). Dr. Keith has written a link [121] for the Gaussian program [122] that implements Lowdin s scaling of the electronic coordinates [123, 124], the so-called self-consistent... 

The SCF wavefunctions from which the electron density is fitted was calculated by means of the GAUSSIAN-90 system of programs [18]. The program QMOLSIM [3] used in the computation of the MQSM allows optimization of the mutual orientation of the two systems studied in order to maximize their similarity by the common steepest-descent, Newton and quasi-Newton algorithms [19]. The DIIS procedure [20] has been also implemented for the steepest-descent optimizations in order to improve the performance of this method. The MQSM used in the optimization procedure are obtained from fitted densities. This speeds the process. The exact MQSM were obtained from the molecular orientation obtained in this optimization procedure. 

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. 

Our ab initio quantum chemical calculations were carried out on a VAX 8650 computer with use of the Gaussian 88 system of programs(45). Bond lengths were optimized to 0.001 A at the HF/6-31G ( ) level of theory with the force relaxation method (46, 47). 

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