Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Export

@article{citeulike:3352111, abstract = {MP2 and CCSD(T) complete basis set (CBS) limit interaction energies and geometries for more than 100 DNA base pairs, amino acid pairs and model complexes are for the first time presented together. Extrapolation to the CBS limit is done by using two-point extrapolation methods and different basis sets (aug-cc-pVDZ - aug-cc-pVTZ, aug-cc-pVTZ - aug-cc-pVQZ, cc-pVTZ - cc-pVQZ) are utilized. The CCSD(T) correction term, determined as a difference between CCSD(T) and MP2 interaction energies, is evaluated with smaller basis sets (6-31G** and cc-pVDZ). Two sets of complex geometries were used, optimized or experimental ones. The JSCH-2005 benchmark set, which is now available to the chemical community, can be used for testing lower-level computational methods. For the first screening the smaller training set (S22) containing 22 model complexes can be recommended. In this case larger basis sets were used for extrapolation to the CBS limit and also CCSD(T) and counterpoise-corrected MP2 optimized geometries were sometimes adopted.}, author = {Jurecka, Petr and Sponer, Jiri and Cerny, Jiri and Hobza, Pavel}, citeulike-article-id = {3352111}, citeulike-linkout-0 = {http://dx.doi.org/10.1039/b600027d}, citeulike-linkout-1 = {http://www.rsc.org/Publishing/Journals/article.asp?doi=b600027d}, doi = {10.1039/b600027d}, journal = {Phys. Chem. Chem. Phys.}, keywords = {dna\_stacking}, number = {17}, pages = {1985--1993}, posted-at = {2008-09-29 12:14:32}, priority = {2}, publisher = {The Royal Society of Chemistry}, title = {Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs}, url = {http://dx.doi.org/10.1039/b600027d}, volume = {8}, year = {2006} }

TY - JOUR ID - citeulike:3352111 L3 - citeulike-article-id:3352111 N2 - MP2 and CCSD(T) complete basis set (CBS) limit interaction energies and geometries for more than 100 DNA base pairs, amino acid pairs and model complexes are for the first time presented together. Extrapolation to the CBS limit is done by using two-point extrapolation methods and different basis sets (aug-cc-pVDZ - aug-cc-pVTZ, aug-cc-pVTZ - aug-cc-pVQZ, cc-pVTZ - cc-pVQZ) are utilized. The CCSD(T) correction term, determined as a difference between CCSD(T) and MP2 interaction energies, is evaluated with smaller basis sets (6-31G** and cc-pVDZ). Two sets of complex geometries were used, optimized or experimental ones. The JSCH-2005 benchmark set, which is now available to the chemical community, can be used for testing lower-level computational methods. For the first screening the smaller training set (S22) containing 22 model complexes can be recommended. In this case larger basis sets were used for extrapolation to the CBS limit and also CCSD(T) and counterpoise-corrected MP2 optimized geometries were sometimes adopted. IS - 17 JF - Phys. Chem. Chem. Phys. EP - 1993 TI - Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs PB - The Royal Society of Chemistry VL - 8 SP - 1985 KW - dna_stacking AU - Jurecka, Petr AU - Sponer, Jiri AU - Cerny, Jiri AU - Hobza, Pavel PY - 2006/// UR - http://dx.doi.org/10.1039/b600027d ER -