MOPAC Manual 2019.3

MOPAC [1] is a general-purpose semiempirical quantum chemistry engine for the study of molecular and periodic structures.

This manual documents the MOPAC engine in the 2019.3 release of the Amsterdam Modeling Suite. The MOPAC engine shares the core routines with the standalone MOPAC program and can be used via the AMS driver.

• (PDF) MOPAC Manual

Table of Contents:

• Introduction
  • What’s new in MOPAC 2019
• Input keywords
  • Model Hamiltonian
  • Solvation
  • Properties
  • Technical settings
  • Extra keywords
• References
• Examples
  • Example: GeoOpt+Frequencies of different O2 spin states
  • Example: Polarizability and hyperpolarizabilities
  • Example: Phonons
  • Example: Geometry optimization of polyethylene
  • Example: External electric field
  • Example: Camp-King Converger
  • Example: pKa prediction (PLAMS)