MERGAM: A Programmable Optimization Environment using the GAMESS-US and MERLIN/MCL packages

Description

The Merlin/MCL optimization environment and the GAMESS-US package were combined so as to offer an extended and efficient quantum chemistry optimization system, capable of implementing complex optimization strategies for generic molecular modeling problems. A communication and data exchange interface was established between the two packages exploiting all Merlin features such as multiple optimizers, box constraints, user extensions and a high level programming language. An important feature of the interface is its ability to perform dimer computations by eliminating the basis set superposition error using the counterpoise (CP) method of Boys and Bernardi. Furthermore it offers CP-corrected geometry optimizations using analytic derivatives.

MERGAM is described in the following article:

• A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies
  F.G. Kalatzis, D.G. Papageorgiou, I.N. Demetropoulos
  Comput. Phys. Commun. 175 (2006) 359-371.
  Associated software in the CPC Program Library: ADYB_v1_0
  DOI: 10.1016/j.cpc.2006.04.009

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