Atomic and molecular electronic structure program
Atomic and molecular electronic structure program (Amesp) is a free ab initio, density functional and semiempirical methods quantum chemistry program. It has been independently developed by Zhang Yingfeng since 2016-03-09. Amesp supports many WFT, DFT and semiempirical methods and their first-order and second-order analytical derivatives. It supports excited state calculations, and can consider solvation and relativistic effects. It can perform geometric structure optimization, transition state search and vibration analysis. SCF adopts many methods to improve the stability and convergence, while using the methods such as RI and COSX to accelerate the calculation of energy and energy derivatives.
