338 Database entries


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OS: Linux, ...

License: Freeware, Registration

OpenMol is an integrated program for electronic structure and property calculations of molecules. User guidance, the evaluation and interpretation of results and computer based learning are the three unique features of OpenMol that distinguish it from all other programs in the field. The concept of OpenMol is based on the fundamental ideas of two software concepts, the (rule based) expert system and the abstract data type model. These together lead to the syntheses of knowledge engineering and numerical data processing and give birth to intelligent software. The rigorous use of these concepts has led to a more fexible program, which is easier for a novice to use but also, through the possibility of rapid prototyping and symbolic manipulation, for an expert to exploit as an important working tool. Abstract data types are at the core of object-oriented technology, allowing for flexibility but preserving the efficiency of numerical operations.


Configuration Interaction
Coupled Cluster
Self Consistent Field
Mass-Velocity-Darwin Correction
Relativistic Douglas-Kroll Self Consistent Field