Literature DB >> 20572681

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.

Christof Hättig1, David P Tew, Andreas Köhn.   

Abstract

We propose a novel explicitly correlated coupled-cluster singles and doubles method CCSD(F12(*)), which retains the accuracy of CCSD-F12 while the computational costs are only insignificantly larger than those for a conventional CCSD calculation.

Year:  2010        PMID： 20572681     DOI： 10.1063/1.3442368

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  7 in total

1.  MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?

Authors:  Nisha Mehta; Jan M L Martin
Journal:  J Phys Chem A       Date:  2022-06-10       Impact factor: 2.944

2.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

3.  H3PAgI: generation by laser-ablation and characterization by rotational spectroscopy and ab initio calculations.

Authors:  Susanna L Stephens; David P Tew; Nicholas R Walker; Anthony C Legon
Journal:  Phys Chem Chem Phys       Date:  2016-06-29       Impact factor: 3.676

4.  Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N2) and the Effects of Substituting X by Second-Row Analogues: Mulliken Inner and Outer Complexes.

Authors:  J Grant Hill; Anthony C Legon
Journal:  J Phys Chem A       Date:  2022-04-15       Impact factor: 2.781

5.  Automatic generation of complementary auxiliary basis sets for explicitly correlated methods.

Authors:  Emmanouil Semidalas; Jan M L Martin
Journal:  J Comput Chem       Date:  2022-07-19       Impact factor: 3.672

6.  Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12.

Authors:  Nisha Mehta; Jan M L Martin
Journal:  J Phys Chem Lett       Date:  2022-09-30       Impact factor: 6.888

7.  Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines.

Authors:  Andreas Gansäuer; Meriam Seddiqzai; Tobias Dahmen; Rebecca Sure; Stefan Grimme
Journal:  Beilstein J Org Chem       Date:  2013-08-08       Impact factor: 2.883
  7 in total

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