Geometry optimization: BOptimize

The BOptimize external geometry optimizer is a project in progress. Source code for version 1.0 (described in paper 110 of my list) can can be downloaded "as is", free of charge but also without any support. Use is free for academic and non-academic users, for the purposes of research and teaching. However, the author does not guarantee its correctness or fitness for any specific purpose, does not offer any support, and retains the copyright to the program. This version is a fairly complicated maze of C++ utilities and tcsh scripts (partly executed, partly source'd).

Version 2.0 is now also available. All tcsh scripts have been replaced by Python scripts and cleaned up, and more documentation is available. It should be much less work to adapt this version to different environments; it even runs virtually unchanged under both Linux and Windows, and also has limited support for queues. Last updated March 17, 2008. Now includes an interface to Dalton and a very preliminary interface to Undmol.

BOptimize contains known and unknown errors. I welcome comments and bug reports, but cannot promise to do anything about them, or even reply to them.

To license and download page (V1.0)

To license and download page (V2.0)