A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies

Published: 01-09-2006| Version 1 | DOI: 10.17632/dz2v9fgxb9.1
Fanis G. Kalatzis,
Dimitrios G. Papageorgiou,
Ioannis N. Demetropoulos


Abstract 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... Title of program: MERGAM Catalogue Id: ADYB_v1_0 Nature of problem Multidimensional geometry optimization is of great importance in any ab-initio calculation since it usually is one of the most cpu-intensive tasks, especially on large molecular systems. For example, the geometric and energetic description of van der Waals and weakly bound H-bonded complexes requires the construction of related important portions of the multidimensional intermolecular potential energy surface (IPES). So the various held views about the nature of these bonds can be quantitatively ... Versions of this program held in the CPC repository in Mendeley Data ADYB_v1_0; MERGAM; 10.1016/j.cpc.2006.04.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)