Items where Author is "Manby, Frederick R."

Article

Schuetz, Martin and Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. and Werner, Hans-Joachim (2013) The orbital-specific virtual local triples correction: OSV-L(T). JOURNAL OF CHEMICAL PHYSICS, 138 (5): 054109. ISSN 0021-9606

Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Schuetz, Martin (2012) Molpro: a general-purpose quantum chemistry program package. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2 (2). pp. 242-253. ISSN 1759-0876

Yang, Jun and Chan, Garnet Kin-Lic and Manby, Frederick R. and Schuetz, Martin and Werner, Hans-Joachim (2012) The orbital-specific-virtual local coupled cluster singles and doubles method. JOURNAL OF CHEMICAL PHYSICS, 136 (14): 144105. ISSN 0021-9606

Loibl, Stefan and Manby, Frederick R. and Schuetz, Martin (2010) Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals. MOLECULAR PHYSICS, 108 (3-4). pp. 477-485. ISSN 0026-8976, 1362-3028

Maschio, Lorenzo and Usvyat, Denis and Manby, Frederick R. and Casassa, Silvia and Pisani, Cesare and Schuetz, Martin (2007) Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms. PHYSICAL REVIEW B, 76 (7): 075101. ISSN 2469-9950, 2469-9969

Usvyat, Denis and Maschio, Lorenzo and Manby, Frederick R. and Casassa, Silvia and Schuetz, Martin and Pisani, Cesare (2007) Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal. PHYSICAL REVIEW B, 76 (7): 075102. ISSN 1098-0121

Claeyssens, Frederik and Harvey, Jeremy N. and Manby, Frederick R. and Mata, Ricardo A. and Mulholland, Adrian J. and Ranaghan, Kara E. and Schuetz, Martin and Thiel, Stephan and Thiel, Walter and Werner, Hans-Joachim (2006) High-accuracy computation of reaction barriers in enzymes. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 45 (41). pp. 6856-6859. ISSN 1433-7851, 1521-3773