Peter Knowles
Peter Knowles
Professor of Theoretical Chemistry, Cardiff University
Verified email at Cardiff.ac.uk - Homepage
TitleCited byYear
An efficient internally contracted multiconfiguration–reference configuration interaction method
HJ Werner, PJ Knowles
The Journal of chemical physics 89 (9), 5803-5814, 1988
32751988
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
25661988
A second order multiconfiguration SCF procedure with optimum convergence
HJ Werner, PJ Knowles
The Journal of chemical physics 82 (11), 5053-5063, 1985
25081985
An efficient second-order MC SCF method for long configuration expansions
PJ Knowles, HJ Werner
Chemical physics letters 115 (3), 259-267, 1985
23771985
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
17591993
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
1594*2012
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
9501994
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
7062000
Fast linear scaling second-order Mřller-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
6482003
A new determinant-based full configuration interaction method
PJ Knowles, NC Handy
Chemical physics letters 111 (4-5), 315-321, 1984
5191984
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), 10.1063, 2000
4712000
Internally contracted multiconfiguration-reference configuration interaction calculations for excited states
PJ Knowles, HJ Werner
Theoretica chimica acta 84 (1-2), 95-103, 1992
4621992
Molpro
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
version 2010.1, a package of ab initio programs, 2010
4362010
On the convergence of the Mřller-Plesset perturbation series
NC Handy, PJ Knowles, K Somasundram
Theoretica chimica acta 68 (1), 87-100, 1985
3301985
MOLPRO, version 2010.1, a package of ab initio programs, 2010
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
322*2010
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
3092003
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
2902010
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
2752012
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
2722004
Restricted Mřller—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
2721991
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Articles 1–20