ZMATRIX GAUSSIAN FULL

for crystal structures (requires exactly 3 trans. MacroModel data file (may be formatted or unformatted)įractional coords. The default extensions are listed in the following table: Extension In general, extensions can be omitted from file specifications provided that extension conventions are followed. If the output filename is omitted, it is given the same base name as the input file, along with a conventional extension denoting its file type. A slightly variant syntax is used when merging information from two files ( see below). Where option( s) is one or more options, specifying the desired operations, input-file is the file containing the structure to be converted (or retrieved), and output-file is the file in which to place the new molecule specification (or Gaussian input). Newzmat option( s) input-file output-file Newzmat has the following general syntax: Substantial disagreement indicates a failure of the program.

newzmat computes the nuclear repulsion energy of the initial read-in structure and of the final structure as a consistency check.

ZMATRIX GAUSSIAN FULL

In generating coordinates with MacroModel, for example, it is sometimes necessary to do a final full Newton-Raphson step after the normal minimization. It will take coordinates printed in a Gaussian output file to 6 digits and restore symmetry, and it will usually work given coordinates from molecular mechanics provided that the mechanics optimization was converged reasonably far. The symmetry averaging process, which guesses the intended symmetry given coordinates which are only approximately symmetric, does not always achieve the intended symmetry.

newzmat can retrieve intermediate structures from a checkpoint file from (or during) a geometry optimization, for reuse or display.This capability can be used to extract data for display with a visualization package.

newzmat can also generate Gaussian 16 checkpoint files from other data files, and (more importantly) generate the data files from checkpoint files.The resulting data files have the proper symmetry constraints for efficient computation (if applicable). The newzmat keyword can thus be used to produce Gaussian input from the data files of many popular graphics and mechanics packages, allowing them to act as graphical input front-ends to Gaussian. This includes generating a Z-matrix (and hence input for Gaussian) from the files produced by other programs and also converting between the file formats of any of these programs.

newzmat can convert molecule specifications between a variety of data file formats.

Its full set of capabilities includes the following:

It can also perform many related functions, such as extracting molecule specifications from Gaussian checkpoint files. The newzmat utility was designed primarily for converting molecule specifications between a variety of standard formats.

Zmatrix gaussian