Calculation of atomic cartesian coordinates from the internal coordinates defining a structure. A least squares refinement problem
- 1 January 1972
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 68, 1410-1413
- https://doi.org/10.1039/f29726801410
Abstract
An iterative method is described for the calculation of the atomic Cartesian coordinates corresponding to a structure (monomer or polymer) which is defined in terms of internal coordinates. The least squares equation is solved by diagonalizing the normal matrix and the corrections calculated neglecting contributions from the zero root eigenvectors.Keywords
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