PyCC: A Python electronic-structure package

PyCC is a Python ab initio electronic-structure package centered on coupled cluster, built on a shared Wavefunction base that also hosts Hartree-Fock and MP2, both with analytic derivative properties (gradients, polarizabilities, Hessians, APTs, and AATs – the ingredients for IR and VCD spectra). It is a reference implementation: the emphasis is on clear, equation-shaped code for validating production-level quantum-chemistry codes, rather than on raw performance.

Contents:

• Getting Started
  • Installation
  • Usage
• API Documentation
  • Core infrastructure
  • Wavefunction methods
  • Coupled-cluster machinery
  • Analytic derivative properties
  • Vibrational analysis and spectra
  • Real-time CC
  • Utilities and support

Indices and tables

• Index

• Module Index

• Search Page