Molpro
A molecular electronic-structure package emphasizing correlated wavefunction methods, including coupled-cluster and multireference approaches.
Where it fits
Accurate molecular energetics and carefully designed wavefunction benchmarks.
Limits and practical considerations
High-level treatments become expensive; active spaces and local-correlation approximations need validation.
Licensing and access
Licence tokens and paid licence options are supplied by Molpro; trial access is available subject to current terms.