An ab initio molecular orbital package of CASSCF (Complete Active Space Self Consistent Field) theory has been developed, which is especially designed to make it possible to apply to large molecules whose basis functions are more than 1000. On a PC cluster of 33 processors, a chlorophyll dimer calculation (994 basis functions) has been carried out within 10 days. Furthermore, a GUI interface for Internet environments has been also developed, which is for input data generation and result analyses.
This is an ab initio molecular orbital package based on CASSCF (Complete Active Space Self Consistent Field) method, which is designed for large-scale calculations whose basis functions are more than 1000. The code is well parallelized for PC clusters to evaluate molecular integrals over molecular orbitals. The energy gradients are obtained for geometry optimizations. A GUI for Internet Environments is also available for input data generations and result analyses.
[Environment] : Operating system:Red Hat LINUX 7.1J , Digital UNIX V4.0F(Rev.1229)