Ab initio quantum–chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Configuration interaction investigation including spin–orbit coupling effect for electronic states of IBr and its cation

(2013) Rui Li et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms

(2013) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Reactive halogen chemistry in the troposphere

(2012) Alfonso Saiz-Lopez et al.   CHEMICAL SOCIETY REVIEWS

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

(2012) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin-orbit density functional and ab initio study of HgXn (X=F, Cl, Br, and I; n=1, 2, and 4)

(2010) Joonghan Kim et al.   JOURNAL OF CHEMICAL PHYSICS

An arbitrary order Douglas–Kroll method with polynomial cost

(2009) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY