DESCRIPTIONThis module reads the the data of a Gaussian 92 log file, determines the number of iterations, and builds a Chemistry Pyramid of the selected iteration. The connectivity is determined by a vdw radius test. This module also animates the iterations, useful for studying the progress of the calculation.
Filename of Gaussian 92 output file.
Filename of reference chemical data. This file includes the following properties for all atoms : atom number, covalent radius, Van Der Waals radius, maximum number of bonds.
Type: Option Menu
View all iterations as an animated sequence.
The output is a Chemical-based pyramid. This pyramid has 2 layers of lattices. The base layer (0) contains the bond order and 2 atom numbers that comprise the bond. The next layer (1), contains the connectivity information, atom data, and the cartesian coordinates. Eact atom has 4 data variables: ID, element number vdw radius, and colour number.
SEE ALSOEyeBalls MoleculeBuilder PrintPyr
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