𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the incremental evaluation of BSSE-free interaction energies

✍ Scribed by Katarzyna Walczak; Joachim Friedrich; Michael Dolg


Book ID
108089153
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
402 KB
Volume
365
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


On the effect of the BSSE on intermolecu
✍ Pedro Salvador; BΓ©la Paizs; Miquel Duran; SΓ‘ndor Suhai πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 328 KB

## Abstract A comparative study of geometrical parameters is performed on the complexes HF–HF, H~2~O–H~2~O, and HF–H~2~O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, __a posteriori__ (counterpois

On the Decomposition of Free Energies
✍ G.Patrick Brady; Attila Szabo; Kim A. Sharp πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 64 KB