9.6. shciscf — Semistochastic heat bath configuration interaction (SHCI)

The shciscf module interfaces the Dice program to PySCF. Dice is an efficient implementation for the SHCI algorithm. It can be used with the CASCI and CASSCF module to solve large active space problems. The path of Dice program and other configurations should be initialized in the configuration file pyscf/shciscf/settings.py before using the SHCI method.

9.6.1. Examples

Examples can be found in the Dice documentation.

9.6.2. Program reference