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Package/platform for rapid development of quantum chemistry methods.



PySCF is an ab initio computational chemistry program implemented in Python program language. The package aims to provide a simple, light-weight and efficient platform for electronic structure theory developing and simulation.

Although most functions are written in Python, the computation critical modules are intensively optimized in C. The package works as efficient as other C/Fortran based quantum chemistry program.

My Work

Implemented the SHCISCF module in PySCF that uses Dice as an approximate FCI solver. This allows users to treat larger active spaces than possible with exact FCI/CASCI/CASSCF calculations.