-
1
-
-
0037154363
-
Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters from First Principles
-
Xantheas, S. S.; Burnham, C. J; Harrison, R. J. Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters From First Principles J. Chem. Phys. 2002, 116, 1493-1499
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1493-1499
-
-
Xantheas, S.S.1
Burnham, C.J.2
Harrison, R.J.3
-
2
-
-
64849103650
-
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
-
Bates, D. M.; Tschumper, G. S. CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures J. Phys. Chem. A 2009, 113, 3555-3559
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 3555-3559
-
-
Bates, D.M.1
Tschumper, G.S.2
-
3
-
-
56849120545
-
On the Accuracy of Density-Functional Theory Exchange-Correlation Functionals for H Bonds in Small Water Clusters. II. The Water Hexamer and van der Waals Interactions
-
Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C. On the Accuracy of Density-Functional Theory Exchange-Correlation Functionals for H Bonds in Small Water Clusters. II. The Water Hexamer and van der Waals Interactions J. Chem. Phys. 2008, 129 (194111) 1-14
-
(2008)
J. Chem. Phys.
, vol.129
, Issue.194
, pp. 1-14
-
-
Santra, B.1
Michaelides, A.2
Fuchs, M.3
Tkatchenko, A.4
Filippi, C.5
-
4
-
-
83755186616
-
Interaction Energies of Large Clusters from Many-Body Expansion
-
224102
-
Góra, U.; Podeszwa, R.; Cencek, W.; Szalewicz, K. Interaction Energies of Large Clusters From Many-Body Expansion J. Chem. Phys. 2011, 135 (224102) 1-19
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 1-19
-
-
Góra, U.1
Podeszwa, R.2
Cencek, W.3
Szalewicz, K.4
-
5
-
-
0011682081
-
Quadratic Configuration Interaction - A General Technique for Determining Electron Correlation Energies
-
Pople, J. A.; Head-Gordon, M.; Raghavachari, J. Quadratic Configuration Interaction-a General Technique for Determining Electron Correlation Energies J. Chem. Phys. 1987, 87, 5968-5975
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5968-5975
-
-
Pople, J.A.1
Head-Gordon, M.2
Raghavachari, J.3
-
6
-
-
56849120545
-
On the Accuracy of Density-Functional Theory Exchange-Correlation Functions for H Bonds in Small Water Clusters. II. The Water Hexamer and van der Waals Interactions
-
19411
-
Santra, B.; Michaelides, A.; Fuchs, M.; Tkatchenko, A.; Filippi, C.; Scheffler, M. On the Accuracy of Density-Functional Theory Exchange-Correlation Functions for H Bonds in Small Water Clusters. II. The Water Hexamer and van der Waals Interactions J. Chem. Phys. 2008, 19411) 1-14
-
(2008)
J. Chem. Phys.
, pp. 1-14
-
-
Santra, B.1
Michaelides, A.2
Fuchs, M.3
Tkatchenko, A.4
Filippi, C.5
Scheffler, M.6
-
7
-
-
84863514756
-
Assessing the Accuracy of Quantum Monte Carlo and Density Functional Theory for Energetics of Small Water Clusters
-
244105
-
Gillan, M. J.; Manby, F. R.; Towler, M. D.; Alfé, D. Assessing the Accuracy of Quantum Monte Carlo and Density Functional Theory for Energetics of Small Water Clusters J. Chem. Phys. 2012, 136 (244105) 1-14
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 1-14
-
-
Gillan, M.J.1
Manby, F.R.2
Towler, M.D.3
Alfé, D.4
-
9
-
-
79952529348
-
Flexible, Ab Initio Potential, and Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-mer
-
094509
-
Wang, Y.; Huang, X.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Flexible, Ab Initio Potential, and Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-mer J. Chem. Phys. 2011, 134 (094509) 1-12
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 1-12
-
-
Wang, Y.1
Huang, X.2
Shepler, B.C.3
Braams, B.J.4
Bowman, J.M.5
-
11
-
-
0035939951
-
Formation of Ordered Ice Nanotubes Inside Carbon Nanotubes
-
Koga, K.; Gao, G. T.; Tanaka, H.; Zeng, X. C. Formation of Ordered Ice Nanotubes Inside Carbon Nanotubes Nature 2001, 412, 802-805
-
(2001)
Nature
, vol.412
, pp. 802-805
-
-
Koga, K.1
Gao, G.T.2
Tanaka, H.3
Zeng, X.C.4
-
12
-
-
33746614482
-
Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen
-
Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning Jr., T.H.1
-
13
-
-
0001252538
-
Water Molecule Interactions
-
Hankins, D.; Moskowitz, J. W; Stillinger, F. H. Water Molecule Interactions J. Chem. Phys. 1970, 53, 4544-4554
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 4544-4554
-
-
Hankins, D.1
Moskowitz, J.W.2
Stillinger, F.H.3
-
14
-
-
0035529353
-
Quantum Monte Carlo Simulations of Solids
-
Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Quantum Monte Carlo Simulations of Solids Rev. Mod. Phys. 2001, 73, 3-83
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 3-83
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
15
-
-
0000189651
-
Density-Functional Thermochemistry. III. The Role of Exact Exchange
-
Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
16
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
17
-
-
0000216001
-
Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
-
Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
18
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
19
-
-
84877739612
-
Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations
-
Xu, J.; Deible, M. J.; Peterson, K. A.; Jordan, K. D. Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations J. Chem. Theory Comput. 2013, 9, 2170-2178
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 2170-2178
-
-
Xu, J.1
Deible, M.J.2
Peterson, K.A.3
Jordan, K.D.4
-
20
-
-
13944259298
-
Jastrow Correlation Factor for Atoms, Molecules, and Solids
-
Drummond, N. D.; Towler, M. D.; Needs, R. J. Jastrow Correlation Factor for Atoms, Molecules, and Solids Phys. Rev. B 2004, 70, 235119-235129
-
(2004)
Phys. Rev. B
, vol.70
, pp. 235119-235129
-
-
Drummond, N.D.1
Towler, M.D.2
Needs, R.J.3
-
21
-
-
18744379498
-
Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg
-
174109
-
Trail, J. R.; Needs, R. J. Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg J. Chem. Phys. 2005, 122 (174109) 1-10
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 1-10
-
-
Trail, J.R.1
Needs, R.J.2
-
22
-
-
22944435873
-
Norm-Conserving Hartree-Fock Pseudopotentials and Their Asymptotic Behaviour
-
see also - 01411211
-
Trail, J. R.; Needs, R. J. Norm-Conserving Hartree-Fock Pseudopotentials and Their Asymptotic Behaviour J. Chem. Phys. 2005, 122, 0141121-01411211; see also www.tcm.phy.cam.ac.uk/∼mdt26/casino2-pseudopotentials.html
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 0141121
-
-
Trail, J.R.1
Needs, R.J.2
-
23
-
-
33750472998
-
Beyond the Locality Approximation in the Standard Diffusion Monte Carlo Method
-
161102
-
Casula, M. Beyond The Locality Approximation in the Standard Diffusion Monte Carlo Method Phys. Rev. B 2006, 74 (161102) 1-4
-
(2006)
Phys. Rev. B
, vol.74
, pp. 1-4
-
-
Casula, M.1
-
24
-
-
6944251055
-
Note on an Approximation Treatment for Many-Electron Systems
-
Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622
-
(1934)
Phys. Rev.
, vol.46
, pp. 618-622
-
-
Møller, C.1
Plesset, M.S.2
-
25
-
-
4344681205
-
Use of Electrostatic Variation Principles in Molecular Energy Calculations
-
Schrader, D. M.; Prager, S. Use of Electrostatic Variation Principles in Molecular Energy Calculations J. Chem. Phys. 1962, 37, 1456-1460
-
(1962)
J. Chem. Phys.
, vol.37
, pp. 1456-1460
-
-
Schrader, D.M.1
Prager, S.2
-
26
-
-
36849099978
-
Coulombic Potential Energy Integrals and Approximations
-
Whitten, J. L. Coulombic Potential Energy Integrals and Approximations J. Chem. Phys. 1973, 58, 4496-4501
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 4496-4501
-
-
Whitten, J.L.1
-
27
-
-
0038137433
-
Fast Linear Scaling Second-Order Møller-Plesset Perturbation Theory (MP2) Using Local and Density Fitting Approximations
-
Werner, H.-J.; Manby, F. R.; Knowles, P. J. Fast Linear Scaling Second-Order Møller-Plesset Perturbation Theory (MP2) Using Local and Density Fitting Approximations J. Chem. Phys. 2003, 118, 8149
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8149
-
-
Werner, H.-J.1
Manby, F.R.2
Knowles, P.J.3
-
28
-
-
4143095330
-
Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
-
Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
29
-
-
36449009589
-
The Use of Systematic Sequences of Wave Functions for Estimating the Complete Basis Set, Full Configuration Interaction Limit in Water
-
Feller, D. The Use of Systematic Sequences of Wave Functions for Estimating the Complete Basis Set, Full Configuration Interaction Limit in Water J. Chem. Phys. 1993, 98, 7059-7071
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7059-7071
-
-
Feller, D.1
-
30
-
-
0000724478
-
Basis-Set Convergence of Correlated Calculations on Water
-
Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639-9646
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
31
-
-
37149036190
-
A Simple and Efficient CCSD(T)-F12 Approximation
-
221106
-
Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127 (221106) 1-4
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 1-4
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
32
-
-
34247633618
-
General Orbital Invariant MP2-F12 Theory
-
164102
-
Werner, H.-J.; Adler, T. B.; Manby, F. R. General Orbital Invariant MP2-F12 Theory J. Chem. Phys. 2007, 126 (164102) 1-18
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 1-18
-
-
Werner, H.-J.1
Adler, T.B.2
Manby, F.R.3
-
33
-
-
40149107023
-
Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar
-
084102
-
Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128 (084102) 1-12
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 1-12
-
-
Peterson, K.A.1
Adler, T.B.2
Werner, H.-J.3
-
34
-
-
84890021933
-
The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
-
Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
35
-
-
70450206724
-
-
Revision A.1; Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, Revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
36
-
-
72249083940
-
Continuum Variational and Diffusion Quantum Monte Carlo Calculations
-
023201
-
Needs, R. J.; Towler, M. D.; Drummond, N. D.; Ros, P. L. Continuum Variational and Diffusion Quantum Monte Carlo Calculations J. Phys.: Condens. Matter 2010, 22 (023201) 1-15
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 1-15
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
Ros, P.L.4
-
37
-
-
0004245506
-
-
is a package of ab initio programs written by
-
MOLPRO is a package of ab initio programs written by H.-J. Werner; P. J. Knowles; G. Knizia; F. R. Manby; M. Schütz; P. Celani; T. Korona; R. Lindh; A. Mitrushenkov; G. Rauhut,.
-
MOLPRO
-
-
Werner, H.-J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schütz, M.5
Celani, P.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
-
39
-
-
84990700837
-
Electronic Correlation Contribution to the Three-Body Potentials for Water Trimers
-
Habitz, P.; Bagus, P.; Siegbahn, P.; Clementi, E. Electronic Correlation Contribution to the Three-Body Potentials for Water Trimers Int. J. Quantum Chem. 1983, 23, 1803-1806
-
(1983)
Int. J. Quantum Chem.
, vol.23
, pp. 1803-1806
-
-
Habitz, P.1
Bagus, P.2
Siegbahn, P.3
Clementi, E.4
-
41
-
-
0001759977
-
6: Comparison of the Predictions of Conventional and Localized-Orbital MP2 Calculations
-
6: Comparison of the Predictions of Conventional and Localized-Orbital MP2 Calculations J. Chem. Phys. 1996, 105, 11091-11099
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 11091-11099
-
-
Pedulla, J.M.1
Vila, F.2
Jordan, K.D.3
-
42
-
-
78651349438
-
Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights
-
Papajak, E.; Truhlar, D. G. Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights J. Chem. Theory Comput. 2011, 7, 10-18
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 10-18
-
-
Papajak, E.1
Truhlar, D.G.2
-
43
-
-
0037899660
-
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
-
Ren, P.; Ponder, J. W. Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation J. Phys. Chem. B 2003, 107, 5933-5947
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 5933-5947
-
-
Ren, P.1
Ponder, J.W.2
-
44
-
-
39749138302
-
Development of Transferable Interaction Potentials for Water. V. Extension of the Flexible, Polarizable, Thole-Type Model Potential (TTM3-F, v. 3.0) to Describe the Vibrational Spectra of Water Clusters and Liquid Water
-
074506
-
Fanourgakis, G. S.; Xantheas, S. S. Development of Transferable Interaction Potentials for Water. V. Extension of the Flexible, Polarizable, Thole-Type Model Potential (TTM3-F, v. 3.0) to Describe the Vibrational Spectra of Water Clusters and Liquid Water J. Chem. Phys. 2008, 128 (074506) 1-11
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 1-11
-
-
Fanourgakis, G.S.1
Xantheas, S.S.2
-
45
-
-
75749150144
-
A Second Generation Distributed Point Polarizable Water Model
-
014309
-
Kumar, R.; Wang, F.-F.; Jenness, G. R.; Jordan, K. D. A Second Generation Distributed Point Polarizable Water Model J. Chem. Phys. 2010, 132 (014309) 1-12
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 1-12
-
-
Kumar, R.1
Wang, F.-F.2
Jenness, G.R.3
Jordan, K.D.4
-
46
-
-
0031094323
-
The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data
-
Partridge, H.; Schwenke, D. The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data J. Chem. Phys. 1997, 106, 4618-4639
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4618-4639
-
-
Partridge, H.1
Schwenke, D.2
-
47
-
-
0000161809
-
Molecular Polarizabilities Calculated with a Modified Dipole Interaction
-
Thole, B. T. Molecular Polarizabilities Calculated with a Modified Dipole Interaction Chem. Phys. 1981, 59, 341-350
-
(1981)
Chem. Phys.
, vol.59
, pp. 341-350
-
-
Thole, B.T.1
-
48
-
-
34249063631
-
Three-Body Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of the Monomers
-
194101
-
Podeszwa, R.; Szalewicz, K. Three-Body Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of the Monomers J. Chem. Phys. 2007, 126 (194101) 1-14
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 1-14
-
-
Podeszwa, R.1
Szalewicz, K.2
-
49
-
-
34848820892
-
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
-
Khaliullin, R. Z.; Cobar, E. A.; R Lochan, C.; Bell, A. T.; Head-Gordon, M. Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals J. Phys. Chem. A 2007, 111, 8753-8765
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 8753-8765
-
-
Khaliullin, R.Z.1
Cobar, E.A.2
Lochan C, R.3
Bell, A.T.4
Head-Gordon, M.5
|