ORCA
Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 43.
| Sibaev, Marat, Polyak, Iakov, Manby, Frederick R. and Knowles, Peter J. 2020. Molecular second-quantized Hamiltonian: electron correlation and non-adiabatic coupling treated on an equal footing. Journal of Chemical Physics 153 (12) , 124102. 10.1063/5.0018930 |
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Mordovina, Uliana, Bungey, Callum, Appel, Heiko, Knowles, Peter J., Rubio, Angel and Manby, Frederick R.
2020.
Polaritonic coupled-cluster theory.
Physical Review Research
2
(2)
, 023262.
10.1103/PhysRevResearch.2.023262
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Aïssaoui, Lamia, Knowles, Peter J. and Bouledroua, Moncef
2020.
The role of spin-orbit effects in the mobility of N+ ions moving in a helium gas at low temperature.
European Physical Journal D
74
, 155.
10.1140/epjd/e2020-10138-0
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Werner, Hans-Joachim, Knowles, Peter J., Manby, Frederick R., Black, Joshua A., Doll, Klaus, Heßelmann, Andreas, Kats, Daniel, Köhn, Andreas, Korona, Tatiana, Kreplin, David A., Ma, Qianli, Miller, Thomas F., Mitrushchenkov, Alexander, Peterson, Kirk A., Polyak, Iakov, Rauhut, Guntram and Sibaev, Marat
2020.
The Molpro quantum chemistry package.
Journal of Chemical Physics
152
(14)
, 144107.
10.1063/5.0005081
Item availability restricted. |
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Kreplin, David A., Knowles, Peter J. and Werner, Hans-Joachim
2020.
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.
Journal of Chemical Physics
152
(7)
, 074102.
10.1063/1.5142241
Item availability restricted. |
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| Cooper, Bridgette, Tudorovskaya, Maria, Mohr, Sebastian, O'Hare, Aran, Hanicinec, Martin, Dzarasova, Anna, Gorfinkiel, Jimena D., Benda, Jakub, Masín, Zdenek, Al-Refaie, Ahmed F., Knowles, Peter J. and Tennyson, Jonathan 2019. Quantemol Electron Collisions (QEC): An enhanced expert system for performing electron molecule collision calculations using the R-matrix method. Atoms 7 (4) , 97. 10.3390/atoms7040097 |
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| Polyak, Iakov, Hutton, Lewis, Crespo-Otero, Rachel, Barbatti, Mario and Knowles, Peter J. 2019. Ultrafast photoinduced dynamics of 1,3-Cyclohexadiene using XMS-CASPT2 surface hopping. Journal of Chemical Theory and Computation 15 (7) , pp. 3929-3940. 10.1021/acs.jctc.9b00396 |
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| Kreplin, David A., Knowles, Peter J. and Werner, Hans-Joachim 2019. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. Journal of Chemical Physics 150 (19) , 194106. 10.1063/1.5094644 |
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Gritsenko, Oleg V., Wang, Jian and Knowles, Peter J.
2019.
Symmetry dependence and universality of practical algebraic functionals in density-matrix-functional theory.
Physical Review A
99
(4)
, -.
10.1103/PhysRevA.99.042516
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| Polyak, Iakov, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. 2019. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. Journal of Chemical Physics 150 (4) , -. 10.1063/1.5086358 |
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Watson, Nathan A. I., Black, Joshua A., Stonelake, Thomas M., Knowles, Peter J. and Beames, Joseph M
2019.
An extended computational study of Criegee intermediate - alcohol reactions.
Journal of Physical Chemistry A
123
(1)
, pp. 218-229.
10.1021/acs.jpca.8b09349
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| Bacic, Zlatko, Benoit, David, Besemer, Matthieu, Bowman, Joel, Bradforth, Stephen, Clary, David, Donovan, Robert, Fischer, Ingo, Gianturco, Francesco, Hochlaf, Majdi, Houston, Paul, Knowles, Peter, Leone, Stephen, Linguerri, Roberto, Manthe, Uwe, McCoy, Anne B., Petersen, Jens, Richardson, Jeremy, Shan, Xiao, Slaví?ek, Petr, Stoecklin, Thierry, Szalewicz, Krzysztof, van der Avoird, Ad, Wester, Roland, Worth, Graham and Zehnacker-Rentien, Anne 2018. Precise characterisation of isolated molecules: general discussion. Faraday Discussions 212 , pp. 137-155. 10.1039/C8FD90050G |
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Black, Joshua A. and Knowles, Peter J.
2018.
Statistical analysis of activation and reaction energies with quasi-variational coupled-cluster theory.
Molecular Physics
116
(11)
, pp. 1421-1427.
10.1080/00268976.2017.1400698
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| Black, Joshua A. and Knowles, Peter J. 2018. Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations. Journal of Chemical Physics 148 (19) , -. 10.1063/1.5006037 |
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| Wang, Jian and Knowles, Peter J. 2018. Reply to comment on 'Nonuniqueness of algebraic first-order density-matrix functionals'. Physical Review A 97 (2) , -. 10.1103/PhysRevA.97.026502 |
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| Cooper, Bridgette, Girdlestone, Stephen, Burovskiy, Pavel, Gaydadjiev, Georgi, Averbukh, Vitali, Knowles, Peter J. and Luk, Wayne 2017. Quantum chemistry in dataflow: Density-fitting MP2. Journal of Chemical Theory and Computation 13 (11) , pp. 5265-5272. 10.1021/acs.jctc.7b00649 |
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| Hirata, So, Doran, Alexander E., Knowles, Peter J. and Ortiz, J. V. 2017. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. Journal of Chemical Physics 147 (4) , 044108. 10.1063/1.4994837 |
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Beyer, Adrian N., Richardson, Jeremy O., Knowles, Peter J., Rommel, Judith and Althorpe, Stuart C.
2016.
Quantum tunneling rates of gas-phase reactions from on-the-fly instanton calculations.
Journal of Physical Chemistry Letters
7
(21)
, pp. 4374-4379.
10.1021/acs.jpclett.6b02115
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Thomas, Robert E., Opalka, Daniel, Overy, Catherine, Knowles, Peter J., Alavi, Ali and Booth, George H.
2015.
Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo.
Journal of Chemical Physics
143
(5)
, 054108.
10.1063/1.4927594
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| Wang, Jian and Knowles, Peter James 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) , 012520. 10.1103/PhysRevA.92.012520 |
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| Krylov, Anna I., Herbert, John M., Furche, Filipp, Head-Gordon, Martin, Knowles, Peter James, Lindh, Roland, Manby, Frederick R., Pulay, Peter, Skylaris, Chris-Kriton and Werner, Hans-Joachim 2015. What Is the price of open-source software? The Journal of Physical Chemistry Letters 6 (14) , pp. 2751-2754. 10.1021/acs.jpclett.5b01258 |
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| Knowles, Peter James 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113 (13-14) , pp. 1655-1660. 10.1080/00268976.2014.1003621 |
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| Clary, David C., Knowles, Peter James and Tozer, David J. 2015. Nicholas Charles Handy. 17 June 1941 — 2 October 2012. Biographical Memoirs of Fellows of the Royal Society , rsbm20150002. 10.1098/rsbm.2015.0002 |
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| Robinson, James Baden and Knowles, Peter James 2013. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory. Journal of Chemical Physics 138 (7) , 074104. 10.1063/1.4791636 |
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| Knowles, Peter James and Robinson, James Baden 2012. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems. The Journal of Chemical Physics 137 (5) , 054301. 10.1063/1.4738758 |
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| Robinson, James Baden and Knowles, Peter James 2012. Quasi-variational coupled cluster theory. Journal of Chemical Physics 136 (5) , 054114. 10.1063/1.3680560 |
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| Werner, Hans-Joachim, Knowles, Peter James, Knizia, Gerald, Manby, Frederick R. and Schütz, Martin 2012. Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2) , pp. 242-253. 10.1002/wcms.82 |
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| Robinson, James Baden and Knowles, Peter James 2012. Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: quasi-variational coupled cluster theory with perturbative treatment of triple excitations. Physical Chemistry Chemical Physics 14 (19) , pp. 6729-6732. 10.1039/c2cp40698e |
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| Robinson, James Baden and Knowles, Peter James 2012. Benchmark quasi-variational coupled cluster calculations of multiple bond breaking. Journal of Chemical Theory and Computation 8 (8) , pp. 2653-2660. 10.1021/ct300416b |
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| Robinson, James B. and Knowles, Peter James 2011. Approximate variational coupled cluster theory. Journal of Chemical Physics 135 (4) , 044113. 10.1063/1.3615060 |
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| Wang, Manhui, May, Andrew James and Knowles, Peter James 2011. Improved version of parallel programming interface for distributed data with multiple helper servers. Computer Physics Communications 182 (7) , pp. 1502-1506. 10.1016/j.cpc.2011.03.020 |
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| Knowles, Peter James and Cooper, Bridgette 2010. A linked electron pair functional. The Journal of Chemical Physics 133 (22) , 224106. 10.1063/1.3507876 |
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| Cooper, Bridgette and Knowles, Peter James 2010. Benchmark studies of variational, unitary and extended coupled cluster methods. The Journal of Chemical Physics 133 (23) , 234102. 10.1063/1.3520564 |
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| Knowles, Peter James and Cooper, Bridgette 2009. Pair correlation functionals as approximations to variational coupled cluster. Abstracts of Papers of the American Chemical Society 238 |
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| Wang, Manhui, May, Andrew James and Knowles, Peter James 2009. Parallel programming interface for distributed data. Computer Physics Communications 180 (12) , pp. 2673-2679. 10.1016/j.cpc.2009.05.002 |
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| Izsák, Róbert, Szőri, Milán, Knowles, Peter James and Viskolcz, Béla 2009. High accuracy ab initio calculations on reactions of OH with 1-alkenes. The case of propene. Journal of Chemical Theory and Computation 5 (9) , pp. 2313-2321. 10.1021/ct900133v |
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| Celani, P, Stoll, H, Werner, H.J. and Knowles, Peter 2004. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Molecular Physics 102 (21-22) , pp. 2369-2379. 10.1080/00268970412331317788 |
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| Polly, Robert, Werner, Hans-Joachim, Manby, Frederick R. and Knowles, Peter James 2004. Fast Hartree-Fock theory using local density fitting approximations. Molecular Physics 102 (21-22) , pp. 2311-2321. 10.1080/0026897042000274801 |
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| Diehr, Matthieu, Rosmus, Pavel, Carter, Stuart and Knowles, Peter James 2004. Theoretical rovibrational line intensities in the electronic ground state of ozone. Molecular Physics 102 (21-22) , pp. 2181-2189. 10.1080/00268970410001722993 |
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| Werner, Hans-Joachim, Manby, Frederick R. and Knowles, Peter James 2003. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations. The Journal of Chemical Physics 118 (18) , pp. 8149-8160. 10.1063/1.1564816 |
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| Polyansky, Oleg L., Csaszar, Attila G., Shirin, Sergei V., Zobov, Nikolai F., Barletta, Paolo, Tennyson, Jonathan, Schwenke, David W. and Knowles, Peter James 2003. High-Accuracy ab Initio Rotation-Vibration Transitions for Water. Science 299 (5606) , pp. 539-542. 10.1126/science.1079558 |
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| Manby, F. R., Knowles, Peter James and Lloyd, A. W. 2001. The Poisson equation in density fitting for the Kohn-Sham Coulomb problem. Journal of chemical physics 115 (20) , pp. 9144-9148. 10.1063/1.1414370 |
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| Manby, F. R. and Knowles, Peter James 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87 (16) , 163001. 10.1103/PhysRevLett.87.163001 |
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