Who wrote CASVB?

Thorstein Thorsteinsson successfully completed his Ph.D. on "Development of methods in spin-coupled theory" with David L. Cooper in the Department of Chemistry at the University of Liverpool in 1995. The key algorithms, and much of the code, date from this period. CASVB was initially a standalone program, interfaced to files generated by MOLPRO 1998. Subsequently, CASVB was fully integrated into MOLPRO 2000 by Thorstein. Amongst other things, this then made it possible to use CASVB to perform fully-variational multi-configuration modern VB calculations on ground and excited states.

The CASVB program was subsequently ported by Thorstein to MOLCAS 5, while he was a postdoc in Lund. Further development of the code was mostly based on the MOLPRO implementation, which is still maintained by David. The MOLCAS version was also updated by David to fix some general and MOLCAS-specific bugs, to improve the documentation, and so as to make available in MOLCAS all of the advertised features of the MOLPRO version. The MOLPRO documentation has recently been updated for the next release.

The most recent versions of CASVB are those in MOLPRO 2024.1 and in MOLCAS 8.2.

Thorstein now works for a company in the UK.