OpenFF Recharge documentation

openff-recharge

openff.recharge.charges.bcc.original_am1bcc_corrections

openff.recharge.charges.bcc.original_am1bcc_corrections() → BCCCollection

Returns the bond charge corrections originally reported in the literture [1]_.

References

[1] Jakalian, A., Jack, D. B., & Bayly, C. I. (2002). Fast, efficient

generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. Journal of computational chemistry, 23(16), 1623–1641.