Peter Knowles
Peter Knowles
Professor of Theoretical Chemistry, Cardiff University
Verifierad e-postadress på Cardiff.ac.uk - Startsida
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An efficient internally contracted multiconfiguration–reference configuration interaction method
HJ Werner, PJ Knowles
The Journal of chemical physics 89 (9), 5803-5814, 1988
36451988
A second order multiconfiguration SCF procedure with optimum convergence
HJ Werner, PJ Knowles
The Journal of chemical physics 82 (11), 5053-5063, 1985
29021985
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
PJ Knowles, HJ Werner
Chemical physics letters 145 (6), 514-522, 1988
27931988
An efficient second-order MC SCF method for long configuration expansions
PJ Knowles, HJ Werner
Chemical Physics Letters 115 (3), 259-267, 1985
26351985
Molpro: a general‐purpose quantum chemistry program package
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 242-253, 2012
2412*2012
Coupled cluster theory for high spin, open shell reference wave functions
PJ Knowles, C Hampel, HJ Werner
The Journal of chemical physics 99 (7), 5219-5227, 1993
19111993
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
MJO Deegan, PJ Knowles
Chemical physics letters 227 (3), 321-326, 1994
10361994
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
A Berning, M Schweizer, HJ Werner, PJ Knowles, P Palmieri
Molecular Physics 98 (21), 1823-1833, 2000
8612000
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
HJ Werner, FR Manby, PJ Knowles
The Journal of chemical physics 118 (18), 8149-8160, 2003
7372003
A new determinant-based full configuration interaction method
PJ Knowles, NC Handy
Chemical physics letters 111 (4-5), 315-321, 1984
6011984
Molpro
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani
Limited, 2010
5422010
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states
PJ Knowles, HJ Werner
Theoretica chimica acta 84 (1), 95-103, 1992
5241992
Note that the implementation in all versions of MOLPRO prior to 2000.1 is afflicted by the bug detailed in said erratum: as a result, the RCCSD (T)/UCCSD (T) difference …
PJ Knowles, C Hampel, HJ Werner
J Chem Phys 112, 3106, 2000
5062000
On the convergence of the Møller-Plesset perturbation series
NC Handy, PJ Knowles, K Somasundram
Theoretica chimica acta 68 (1), 87-100, 1985
3491985
MOLPRO, version 2012.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2012
3352012
High-accuracy ab initio rotation-vibration transitions for water
OL Polyansky, AG Császár, SV Shirin, NF Zobov, P Barletta, J Tennyson, ...
Science 299 (5606), 539-542, 2003
3332003
MOLPRO, version 2010.1, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
3252010
MOLPRO, version 2012.1, a package of ab initio programs, 2012
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 2017
307*2017
Fast Hartree–Fock theory using local density fitting approximations
R Polly, HJ Werner*, FR Manby, PJ Knowles
Molecular Physics 102 (21-22), 2311-2321, 2004
3052004
Restricted Møller—Plesset theory for open-shell molecules
PJ Knowles, JS Andrews, RD Amos, NC Handy, JA Pople
Chemical physics letters 186 (2-3), 130-136, 1991
3041991
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Artiklar 1–20