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Application of density matrix methods to the study of spin exchange II. Evaluation of the interconversion barrier in benzofuroxan

✍ Scribed by Kjell-Ivar Dahlqvist; Sture Forsén

Publisher
Elsevier Science
Year
1970
Weight
486 KB
Volume
2
Category
Article
ISSN
0022-2364

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Seminumerical calculation of the Hartree
Seminumerical calculation of the Hartree–Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
✍ Philipp Plessow; Florian Weigend 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB 👁 1 views

## Abstract A two‐component extension of the seminumerical procedure for the calculation of the Hartree–Fock (HF) exchange matrix recently presented by Neese et al. (Chem Phys 2009, 356, 98) was implemented into the program system TURBOMOLE. It is demonstrated that this allows for efficient self‐co