Gaussian program package

Since the development of the Onsager model, there have been a number of elaborations on the model [4,5]. For example, the spherical cavity has been replaced by molecularly-shaped cavities. The state of the art within the field of solvent effects described by continuum solvent models is now implemented in, e.g., the Gaussian program package. 

D. J. Shorokhov and A. Haaland, unpublished results. The calculations were carried out with the GAUSSIAN program package with a standard STO 3G basis. 

Using the Gaussian program package [89], we computed S ) for the first ten linear polyacenes C4 +2H2n+4 at the UHF/6-31G level. The results are conveniently expressed via the linear regression... 

The mass-weighted path of steepest descent in Cartesian coordinates has been termed the "intrinsic reaction coordinate" [13]. In the past, it was used by a number of scientists [14] to describe some kind of reaction dynamics. Since then, the path has been analyzed, particularly by Fukui et al. [13,15,16]. At present, it is well-accepted, and its calculation is, for instance, implemented in the GAUSSIAN program package [17], using a procedure established by Schlegel [18]. In the coordinate space, diis path... 

This tutorial assumes that Gaussian 94 is already installed on your computer. Instructions for doing so are included with your program package. 

The field of quantum chemistry has seen tremendous development over the last thirty years. Thanks to high-accuracy models such as coupled-cluster theory and standardized, widely available program packages such as Gaussian 98, what was once merely an esoteric tool of a few specialists has evolved into an indispensable source of knowledge for both the prediction and the interpretation of chemical phenomena. With the development of reduced scaling algorithms for coupled cluster... 

The practical algorithm,47-51 which was first implemented in the Gaussian 94 program package,62 can be described as follows. For minimization of E2 - E1 in the Xj and x2 plane, we have ... 

At the present time, the simultaneous calculation of HFFs, APTs and AATs using analytical derivative ab initio methods has been implemented in three program packages CADPAC, DALTON and GAUSSIAN. The levels of implementation are ... 

In a manner analogous to that described above for nitroethylene, again all quantum mechanical calculations for DADNE were performed with the Gaussian 98 program package [22]. Intrinsic reaction coordinate (IRC) analysis was carried out for each transition state to make sure that it is the transition structure connecting the desired reactants and products. For all structures with an even number of electrons, a restricted (doubly occupied... 

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