CCpy: A coupled-cluster package written in Python
CCpy is a research-level Python package for performing non-relativistic electronic structure
calculations for molecular systems using methods based on the ground-state coupled-cluster
(CC) theory and its equation-of-motion (EOM) extension to electronic excited, attached,
and ionized states. As a design philosophy, CCpy favors simplicity over efficiency, and this
is reflected in the usage of computational routines that are transparent enough so that they
can be easily used, modified, and extended, while still maintaining reasonable efficiency.
To this end, CCpy employs a hybrid Python-Fortran programming approach made possible with the
f2py package, which allows one to compile Fortran code into shared object libraries
containing subroutines that are callable from Python and interoperable with Numpy arrays.
Contents:
- Installation
- Getting Started
- Computational Options
- CCD
- CCSD
- CCSD(T)
- CC3
- CCSDt
- CCSDT
- CC4
- CCSDTQ
- EOMCCSD
- EOM-CC3
- EOMCCSDT(a)*
- EOMCCSDt
- EOMCCSDT
- IP-EOMCCSD(2h-1p)
- IP-EOMCCSD(3h-2p)
- IP-EOMCCSDT(a)*
- EA-EOMCCSD(2p-1h)
- EA-EOMCCSD(3p-2h)
- EA-EOMCCSDT(a)*
- DEA-EOMCCSD(2p)
- DEA-EOMCCSD(3p-1h)
- DEA-EOMCCSD(4p-2h)
- SF-EOMCCSD
- CR-CC(2,3)
- CR-CC(2,4)
- CC(t;3)
- CIPSI-driven CC(P ;Q) aimed at converging CCSDT
- Adaptive CC(P ;Q) aimed at converging CCSDT
- CR-EOMCC(2,3) and \(\delta\)-CR-EOMCC(2,3)
- ec-CC-II
- ec-CC-II3
- ec-CC-II3,4
- Specific Walkthroughs
- References
- CCpy Development Team