Zmatrix contains the data defining a Z-matrix for a system and procedures for manipulating this definition.
Z-matrices are fully discussed in chapter 12 of the book A Practical Introduction to the Simulation of Molecular Systems.
Module | Variables |
---|---|
CONSTANTS | TO_RADIANS, UNDEFINED |
DEFINITIONS | DP |
IO_UNITS | OUTPUT |
STATUS | ERROR |
ATOMS | Most of the public items in the module. |
GEOMETRY | Most of the public items in the module. |
TRANSFORMATION | TO_PRINCIPAL_AXES |
None that the user is likely to need to use.
There are two public subroutines in this module that the user is likely to need.
Subroutine | Purpose |
---|---|
ZMATRIX_BUILD | Calculate the atomic coordinates from a Z-matrix definition. |
ZMATRIX_FILL | Calculate the Z-matrix variables from the atomic coordinates. |
There are no arguments for this subroutine.
There are no arguments for this subroutine.
Stable.