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Improved algorithm for triple-excitation contributions within the coupled cluster approach
Title Improved algorithm for triple-excitation contributions within the coupled cluster approach Author Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Co-authors Valiron Pierre Source document Molecular Physics. Vol. 103, no. 15-16 (2005), p. 2123-2130 Language eng - English Country GB - Great Britian Document kind rozpis článkov z periodík (rbx) Citations TEW, D.P. - KLOPPER, W. - HECKERT, M. - GAUSS, J. Basis set limit CCSD(T) harmonic vibrational frequencies. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, NOV 8 2007, vol. 111, no. 44, p. 11242-11248. PITONAK, M. - RILEY, K.E. - NEOGRADY, P. - HOBZA, P. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer. In CHEMPHYSCHEM. ISSN 1439-4235, AUG 4 2008, vol. 9, no. 11, p. 1636-1644. AGUILERA-IPARRAGUIRRE, J. - BOESE, A.D. - KLOPPER, W. - RUSCIC, B. Accurate ab initio computation of thermochemical data for C3Hx (x=0,...,4) species. In CHEMICAL PHYSICS. ISSN 0301-0104, MAY 4 2008, vol. 346, no. 1-3, p. 56-68. RILEY, K.E. - PITONAK, M. - JURECKA, P. - HOBZA, P. Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. In CHEMICAL REVIEWS. ISSN 0009-2665, SEP 2010, vol. 110, no. 9, p. 5023-5063. AQUILANTE, F. - DE VICO, L. - FERRE, N. - GHIGO, G. - MALMQVIST, P.A. - NEOGRADY, P. - PEDERSEN, T.B. - PITONAK, M. - REIHER, M. - ROOS, B.O. - SERRANO-ANDRES, L. - URBAN, M. - VERYAZOV, V. - LINDH, R. Software News and Update MOLCAS 7: The Next Generation. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, JAN 15 2010, vol. 31, no. 1, p. 224-247. NEOGRADY, Pavel - PITONAK, Michal - GRANATIER, Jaroslav - URBAN, Miroslav - CARSKY, P - PALDUS, J - PITTNER, J. COUPLED CLUSTER CALCULATIONS: OVOS AS AN ALTERNATIVE AVENUE TOWARDS TREATING STILL LARGER MOLECULES. In RECENT PROGRESS IN COUPLED CLUSTER METHODS: THEORY AND APPLICATIONS, 2010, vol. 11, no., 429. HAETTIG, Christof - KLOPPER, Wim - KOEHN, Andreas - TEW, David P. Explicitly Correlated Electrons in Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 4. SCHMITZ, Gunnar - HAETTIG, Christof. Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 145, no. 23, pp. NAGY, Peter R. - KALLAY, Mihaly. Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 146, no. 21, pp. SOLOMONIK, E. - DEMMEL, J. - HOEFLER, T. COMMUNICATION LOWER BOUNDS OF BILINEAR ALGORITHMS FOR SYMMETRIC TENSOR CONTRACTIONS. In SIAM JOURNAL ON SCIENTIFIC COMPUTING. ISSN 1064-8275, 2021, vol. 43, no. 5, p. A3328-A3356. Dostupné na: https://doi.org/10.1137/20M1338599. SOLOMONIK, E. - DEMMEL, J. Fast Bilinear Algorithms for Symmetric Tensor Contractions. In COMPUTATIONAL METHODS IN APPLIED MATHEMATICS. ISSN 1609-4840, JAN 2021, vol. 21, no. 1, p. 211-231. Dostupné na: https://doi.org/10.1515/cmam-2019-0075. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2005 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1080/00268970500131140 
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