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CP-Optimizer


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OS: Gaussian

License: Freeware





An automatic procedure to perform geometry optimisation and harmonic frequency calculations using GAUSSIAN package

Capabilities:

* Single point CP-corrected energy calculations.
* Analytic CP-corrected optimisations using several optimization methods (DIIS, steepest-descent, BFGS, linear search and 'hybrids')
* CP-corrected harmonic frequency calculations.
* Single-point and eventually geometry optimisations using the hierarchic counterpoise procedure
* Use of molecular symmetry to reduce the number of calculations

http://stark.udg.es/~perico/bbopt.html



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