-
1
-
-
0038476327
-
-
Matta, C. F.; Hernandéz-Trujillo, J.; Tang, T.-H.; Bader, R. F. W. Hydrogen-Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals. Chem. Eur. J. 2003, 9, 1940-1951.
-
Matta, C. F.; Hernandéz-Trujillo, J.; Tang, T.-H.; Bader, R. F. W. Hydrogen-Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals. Chem. Eur. J. 2003, 9, 1940-1951.
-
-
-
-
2
-
-
33645324416
-
Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
-
Poater, J.; Solá, M.; Bickelhaupt, F. M. Hydrogen-Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist. Chem. Eur. J. 2006, 12, 2889-2895.
-
(2006)
Chem. Eur. J
, vol.12
, pp. 2889-2895
-
-
Poater, J.1
Solá, M.2
Bickelhaupt, F.M.3
-
3
-
-
37749000299
-
A theoretical study of the intramolecular interaction between proximal atoms in planar conformations of biphenyl and related systems
-
Pacios, L. F. A theoretical study of the intramolecular interaction between proximal atoms in planar conformations of biphenyl and related systems. Struct. Chem. 2007,18, 785-795.
-
(2007)
Struct. Chem
, vol.18
, pp. 785-795
-
-
Pacios, L.F.1
-
4
-
-
58149152213
-
-
Hodges, M. P. XMakemol: a program for visualizing atomic and molecular systems, version 5, 2001. See http://www.non-gnu.org/xmakemol/(accessed June 19, 2008).
-
Hodges, M. P. XMakemol: a program for visualizing atomic and molecular systems, version 5, 2001. See http://www.non-gnu.org/xmakemol/(accessed June 19, 2008).
-
-
-
-
5
-
-
4143081998
-
Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state. Part 4.Barrier of internal rotation in biphenyl, perdeuterated biphenyl and seven non-ortho-substituted halogen derivatives
-
Bastiansen, O.; Samdal, S. Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state. Part 4.Barrier of internal rotation in biphenyl, perdeuterated biphenyl and seven non-ortho-substituted halogen derivatives. J. Mol. Struct. 1985, 128, 115-125.
-
(1985)
J. Mol. Struct
, vol.128
, pp. 115-125
-
-
Bastiansen, O.1
Samdal, S.2
-
6
-
-
0002305877
-
Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state Part 1. The molecular structure and normal coordinate analysis of normal biphenyl and perdeuterated biphenyl
-
Almenningen, A.; Bastiansen, O.; Fernholt, L.; Cyvin, B. N.; Cyvin, S. J.; Samdal, S. Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state Part 1. The molecular structure and normal coordinate analysis of normal biphenyl and perdeuterated biphenyl. J. Mol. Struct. 1985, 128, 59-76.
-
(1985)
J. Mol. Struct
, vol.128
, pp. 59-76
-
-
Almenningen, A.1
Bastiansen, O.2
Fernholt, L.3
Cyvin, B.N.4
Cyvin, S.J.5
Samdal, S.6
-
7
-
-
84988073729
-
Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations
-
Hafelinger, G.; Regelmann, C. Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations. J. Comput. Chem. 1987, 8, 1057-1065.
-
(1987)
J. Comput. Chem
, vol.8
, pp. 1057-1065
-
-
Hafelinger, G.1
Regelmann, C.2
-
8
-
-
33750507021
-
-
Tsuzuki, S.; Tanabe, K. Ab Initio Molecular Orbital Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction. J. Phys. Chem. 1991, 95, 139-144.
-
Tsuzuki, S.; Tanabe, K. Ab Initio Molecular Orbital Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction. J. Phys. Chem. 1991, 95, 139-144.
-
-
-
-
9
-
-
0002827368
-
The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)
-
Rubio, M.; Merchan, M.; Ortí, E. The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2). Theor. Chim, Acta 1995, 91, 17-29.
-
(1995)
Theor. Chim, Acta
, vol.91
, pp. 17-29
-
-
Rubio, M.1
Merchan, M.2
Ortí, E.3
-
10
-
-
0031549619
-
Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results
-
Karpfen, A.; Choi, C. H.; Kertesz, M. Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results. J. Phys. Chem. A 1997, 101, 7426-7433.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7426-7433
-
-
Karpfen, A.1
Choi, C.H.2
Kertesz, M.3
-
11
-
-
0001066725
-
Torsional potential of biphenyl: Ab initio calculations with the Dunning correlation consisted basis sets
-
Tsuzuki, S.; Uchimaru, T.; Matsumura, K.: Mikami, M.; Tanabe, K. Torsional potential of biphenyl: Ab initio calculations with the Dunning correlation consisted basis sets. J. Chem. Phys. 1999, 110, 2858-2861.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 2858-2861
-
-
Tsuzuki, S.1
Uchimaru, T.2
Matsumura, K.3
Mikami, M.4
Tanabe, K.5
-
12
-
-
0035894316
-
Torsional barrier, ionization potential, and electron affinity of biphenyl-A theoretical study
-
Arulmozhiraja, S.; Fujii, T. Torsional barrier, ionization potential, and electron affinity of biphenyl-A theoretical study. J. Chem. Phys. 2001, 115, 10589-10594.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 10589-10594
-
-
Arulmozhiraja, S.1
Fujii, T.2
-
13
-
-
0037129454
-
Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls
-
Grein, F. Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls. J. Phys. Chem. A 2002, 706, 3823-3827.
-
(2002)
J. Phys. Chem. A
, vol.706
, pp. 3823-3827
-
-
Grein, F.1
-
14
-
-
0037466295
-
New theoretical studies on the dihedral angle and energy barriers of biphenyl
-
Grein, F. New theoretical studies on the dihedral angle and energy barriers of biphenyl. J. Mol. Struct. (Theochem) 2003, 624, 23-38.
-
(2003)
J. Mol. Struct. (Theochem)
, vol.624
, pp. 23-38
-
-
Grein, F.1
-
15
-
-
0038640856
-
Influence of diffuse and polarization functions on the second-order Møller-Plesset optimized dihedral angle of biphenyl
-
Grein, F. Influence of diffuse and polarization functions on the second-order Møller-Plesset optimized dihedral angle of biphenyl. Theor. Chem. Acc. 2003, 109, 274-277.
-
(2003)
Theor. Chem. Acc
, vol.109
, pp. 274-277
-
-
Grein, F.1
-
16
-
-
31044435322
-
Anchoring the Torsional Potential of Biphenyl at the ab Initio Level: The Role of Basis Set versus Correlation Effects
-
Sancho-García, J. C.; Cornil, J. Anchoring the Torsional Potential of Biphenyl at the ab Initio Level: The Role of Basis Set versus Correlation Effects. J. Chem. Theory Comput. 2005, 1, 581-589.
-
(2005)
J. Chem. Theory Comput
, vol.1
, pp. 581-589
-
-
Sancho-García, J.C.1
Cornil, J.2
-
17
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
-
(1964)
Phys. Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
18
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Con-elation Effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Con-elation Effects. Phys. Rev. 1965, 140, A1133-A1138.
-
(1965)
Phys. Rev
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
19
-
-
18144378706
-
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
-
Perdew, J. P.; Wang, Y. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys. Rev. B 1986, 33, 8800-8802.
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800-8802
-
-
Perdew, J.P.1
Wang, Y.2
-
20
-
-
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
-
21
-
-
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
-
22
-
-
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
-
23
-
-
0039209924
-
Fully optimized contracted Gaussian basis sets of triple-ζ valence quality for atoms Li to Kr
-
Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple-ζ valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
-
(1994)
J. Chem. Phys
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
24
-
-
84956767824
-
The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods
-
Hartree, D. R. The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods. Proc. Cambridge Phil. Soc. 1928, 25, 89-110.
-
(1928)
Proc. Cambridge Phil. Soc
, vol.25
, pp. 89-110
-
-
Hartree, D.R.1
-
25
-
-
34250926854
-
Näherungsmethode zur Lösung des quantenmecha-nischen Mehrkörperproblems.
-
Fock, V. Näherungsmethode zur Lösung des quantenmecha-nischen Mehrkörperproblems. Z. Phys. 1930, 61, 126-148.
-
(1930)
Z. Phys
, vol.61
, pp. 126-148
-
-
Fock, V.1
-
26
-
-
0035935884
-
Polarization consistent basis sets: Principles
-
Jensen, F. Polarization consistent basis sets: Principles. J. Chem. Phys. 2001, 115, 9113-9125.
-
(2001)
J. Chem. Phys
, vol.115
, pp. 9113-9125
-
-
Jensen, F.1
-
27
-
-
0036571976
-
Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
-
Jensen, F. Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit. J. Chem. Phys. 2002, 116, 7372-7379.
-
(2002)
J. Chem. Phys
, vol.116
, pp. 7372-7379
-
-
Jensen, F.1
-
28
-
-
0037159941
-
Polarization consistent basis sets. III. The importance of diffuse functions
-
Jensen, F. Polarization consistent basis sets. III. The importance of diffuse functions. J. Chem. Phys. 2002, 117, 9234-9240.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 9234-9240
-
-
Jensen, F.1
-
29
-
-
20944443558
-
Estimating the Hartree-Fock limit from finite basis set calculations
-
Jensen, F. Estimating the Hartree-Fock limit from finite basis set calculations. Theor. Chem. Acc. 2005, 113, 267-273.
-
(2005)
Theor. Chem. Acc
, vol.113
, pp. 267-273
-
-
Jensen, F.1
-
30
-
-
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
-
31
-
-
0031285839
-
RI-MP2: First derivatives and global consistency
-
Weigend, F.; Häser, M. RI-MP2: first derivatives and global consistency. Theor. Chem. Acc. 1997, 97, 331-340.
-
(1997)
Theor. Chem. Acc
, vol.97
, pp. 331-340
-
-
Weigend, F.1
Häser, M.2
-
32
-
-
0040759177
-
RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency
-
Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. RI-MP2: optimized auxiliary basis sets and demonstration of efficiency. Chem. Phys. Lett. 1998, 294, 143-152.
-
(1998)
Chem. Phys. Lett
, vol.294
, pp. 143-152
-
-
Weigend, F.1
Häser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
33
-
-
0038617502
-
Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
-
Grimme, S. Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies. J. Chem. Phys. 2003, 118, 9095-9102.
-
(2003)
J. Chem. Phys
, vol.118
, pp. 9095-9102
-
-
Grimme, S.1
-
34
-
-
0000122016
-
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
-
Purvis, G. D., III; Bartlett, R. J. A full coupled-cluster singles and doubles model: The inclusion of disconnected triples. J. Chem. Phys. 1982, 76, 1910-1918.
-
(1982)
J. Chem. Phys
, vol.76
, pp. 1910-1918
-
-
Purvis III, G.D.1
Bartlett, R.J.2
-
35
-
-
0006244148
-
A fifth-order perturbation comparison of electron correlation theories
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A fifth-order perturbation comparison of electron correlation theories. Chem. Phys. Lett. 1989, 157, 479-483.
-
(1989)
Chem. Phys. Lett
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
36
-
-
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
-
37
-
-
4143095330
-
-
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.
-
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.
-
-
-
-
38
-
-
0037115801
-
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
-
Peterson, K. A.; Dunning, T. H., Jr. Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited. J. Chem. Phys. 2002, 117, 10548-10560.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 10548-10560
-
-
Peterson, K.A.1
Dunning Jr., T.H.2
-
39
-
-
0032502389
-
2O
-
2O. Chem. Phys. Lett. 1998, 286, 243-252.
-
(1998)
Chem. Phys. Lett
, vol.286
, pp. 243-252
-
-
Halkier, A.1
Helgaker, T.2
Jørgensen, P.3
Klopper, W.4
Koch, H.5
Olsen, J.6
Wilson, A.K.7
-
40
-
-
0037156173
-
Extrapolating the coupled-cluster sequence toward the full configuration-interaction limit
-
Goodson, D. Z. Extrapolating the coupled-cluster sequence toward the full configuration-interaction limit. J. Chem, Phys. 2002, 116, 6948-6956.
-
(2002)
J. Chem, Phys
, vol.116
, pp. 6948-6956
-
-
Goodson, D.Z.1
-
41
-
-
0037179458
-
An efficient implementation of second analytical derivatives for density functional methods
-
Deglmann, P.; Furche, F.; Ahlrichs, R. An efficient implementation of second analytical derivatives for density functional methods. Chem. Phys. Lett. 2002, 362, 511-518.
-
(2002)
Chem. Phys. Lett
, vol.362
, pp. 511-518
-
-
Deglmann, P.1
Furche, F.2
Ahlrichs, R.3
-
42
-
-
33847008274
-
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
-
Iliaš, M.; Saue, T. An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation. J. Chem. Phys. 2007, 126, 064102.
-
(2007)
J. Chem. Phys
, vol.126
, pp. 064102
-
-
Iliaš, M.1
Saue, T.2
-
43
-
-
58149164272
-
-
Werner, H.-J. et al. MOLPRO, version 2006 1, a package of ab initio programs, 2006. See http://www.molpro.net (accessed June 19, 2008).
-
Werner, H.-J. et al. MOLPRO, version 2006 1, a package of ab initio programs, 2006. See http://www.molpro.net (accessed June 19, 2008).
-
-
-
-
44
-
-
0002745201
-
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
-
Hampel, C.; Peterson, K. A.; Werner, H.-J. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods. Chem. Phys. Lett. 1992, 190, 1-12.
-
(1992)
Chem. Phys. Lett
, vol.190
, pp. 1-12
-
-
Hampel, C.1
Peterson, K.A.2
Werner, H.-J.3
-
45
-
-
0011006010
-
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
-
Deegan, M. J. O.; Knowles, P. J. Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories. Chem. Phys. Lett. 1994, 227, 321-326.
-
(1994)
Chem. Phys. Lett
, vol.227
, pp. 321-326
-
-
Deegan, M.J.O.1
Knowles, P.J.2
-
46
-
-
4243539377
-
Electronic structure calculations on workstation computers: The program system Turbomole
-
Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic structure calculations on workstation computers: The program system Turbomole. Chem. Phys. Lett. 1989, 162, 165-169.
-
(1989)
Chem. Phys. Lett
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
47
-
-
84988137816
-
Improvements on the direct SCF method
-
Haser, M.; Ahlrichs, R. Improvements on the direct SCF method. J. Comput. Chem. 1989, 10, 104-111.
-
(1989)
J. Comput. Chem
, vol.10
, pp. 104-111
-
-
Haser, M.1
Ahlrichs, R.2
-
48
-
-
4243402296
-
Efficient molecular numerical integration schemes
-
Treutler, O.; Ahlrichs, R. Efficient molecular numerical integration schemes. J. Chem. Phys. 1995, 102, 346-354.
-
(1995)
J. Chem. Phys
, vol.102
, pp. 346-354
-
-
Treutler, O.1
Ahlrichs, R.2
-
49
-
-
0001571001
-
Geometry optimization in generalized natural internal coordinates
-
von Arnim, M.; Ahlrichs, R. Geometry optimization in generalized natural internal coordinates. J. Chem. Phys. 1999, 111, 9183-9190.
-
(1999)
J. Chem. Phys
, vol.111
, pp. 9183-9190
-
-
von Arnim, M.1
Ahlrichs, R.2
-
50
-
-
0034301458
-
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
-
Hättig, C.; Weigend, F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. J. Chem. Phys. 2000, 113, 5154-5161.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 5154-5161
-
-
Hättig, C.1
Weigend, F.2
-
51
-
-
33644810669
-
Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the- identity approximation
-
Hättig, C.; Hellweg, A.; Köhn, A. Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the- identity approximation. Phys. Chem. Chem. Phys. 2006, 8, 1159-1169.
-
(2006)
Phys. Chem. Chem. Phys
, vol.8
, pp. 1159-1169
-
-
Hättig, C.1
Hellweg, A.2
Köhn, A.3
-
52
-
-
58449105034
-
-
accessed June 19, 2008
-
Jensen, H. J. A. et al. Dirac, a relativistic ab initio electronic structure program, Release DIRAC08.beta, 2008. See http://dirac.chem.sdu.dk (accessed June 19, 2008).
-
Dirac, a relativistic ab initio electronic structure program, Release DIRAC08.beta, 2008. See
-
-
Jensen, H.J.A.1
-
53
-
-
0031285825
-
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
-
Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. Theor. Chem. Acc. 1997, 97, 119-124.
-
(1997)
Theor. Chem. Acc
, vol.97
, pp. 119-124
-
-
Eichkorn, K.1
Weigend, F.2
Treutler, O.3
Ahlrichs, R.4
-
54
-
-
0001243187
-
The role of databases in support of computational chemistry calculations
-
Feller, D. The role of databases in support of computational chemistry calculations. J. Comput. Chem. 1996, 17, 1571-1586.
-
(1996)
J. Comput. Chem
, vol.17
, pp. 1571-1586
-
-
Feller, D.1
-
55
-
-
34250855167
-
Basis Set Exchange: A Community Database for Computational Sciences
-
Schuchardt, K. L.; Didier, B. T.; Elsethagen, T.; Sun, L.; Gurumoorthi, V.; Chase, J.; Li, J.; Windus, T. L. Basis Set Exchange: A Community Database for Computational Sciences. J. Chem. Inf. Model. 2007, 47, 1045-1052.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 1045-1052
-
-
Schuchardt, K.L.1
Didier, B.T.2
Elsethagen, T.3
Sun, L.4
Gurumoorthi, V.5
Chase, J.6
Li, J.7
Windus, T.L.8
-
56
-
-
17744390047
-
Towards a complete basis set limit of Hartree-Fock method: Correlation-consistent versus polarized-consistent basis sets
-
Shahbazian, S.; Zahedi, M. Towards a complete basis set limit of Hartree-Fock method: correlation-consistent versus polarized-consistent basis sets. Theor. Chem. Acc. 2005,113, 152-160.
-
(2005)
Theor. Chem. Acc
, vol.113
, pp. 152-160
-
-
Shahbazian, S.1
Zahedi, M.2
-
57
-
-
0042380153
-
The role of the basis set: Assessing density functional theory
-
Boese, A. D.; Martin, J. M. L.; Handy, N. C. The role of the basis set: Assessing density functional theory. J. Chem. Phys. 2003, 119, 3005-3014.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 3005-3014
-
-
Boese, A.D.1
Martin, J.M.L.2
Handy, N.C.3
-
58
-
-
26344435738
-
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
-
Schäfer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 1992, 97, 2571-2577.
-
(1992)
J. Chem. Phys
, vol.97
, pp. 2571-2577
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
59
-
-
0942268401
-
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
-
Weigend, F.; Furche, F.; Ahlrichs, R. Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr. J. Chem. Phys. 2003, 119, 12753-12762.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 12753-12762
-
-
Weigend, F.1
Furche, F.2
Ahlrichs, R.3
-
60
-
-
0031256152
-
Multiple basis sets in calculations of triples corrections in coupled-cluster theory
-
Klopper, W.; Noga, J.; Koch, H.; Helgaker, T. Multiple basis sets in calculations of triples corrections in coupled-cluster theory. Theor. Chem. Acc. 1997, 97, 164-176.
-
(1997)
Theor. Chem. Acc
, vol.97
, pp. 164-176
-
-
Klopper, W.1
Noga, J.2
Koch, H.3
Helgaker, T.4
-
61
-
-
34547912511
-
Basis set convergence of post-CCSD contributions to molecular atomization energies
-
Karton, A.; Taylor, P. R.; Martin, J. M. L. Basis set convergence of post-CCSD contributions to molecular atomization energies. J. Chem. Phys. 2007, 127, 064104.
-
(2007)
J. Chem. Phys
, vol.127
, pp. 064104
-
-
Karton, A.1
Taylor, P.R.2
Martin, J.M.L.3
-
62
-
-
84990713479
-
A diagnostic for determining the quality of single-reference electron correlation methods
-
Lee, T. J.; Taylor, P. R. A diagnostic for determining the quality of single-reference electron correlation methods. Int. J. Quantum. Chem., Quantum. Chem. Symp. 1989, 23, 199-207.
-
(1989)
Int. J. Quantum. Chem., Quantum. Chem. Symp
, vol.23
, pp. 199-207
-
-
Lee, T.J.1
Taylor, P.R.2
-
63
-
-
0001203828
-
New diagnostics for coupled-cluster and Møller-Plesset perturbation theory
-
Janssen, C. L.; Nielsen, I. M. B. New diagnostics for coupled-cluster and Møller-Plesset perturbation theory. Chem. Phys. Lett. 1998, 290, 423-430.
-
(1998)
Chem. Phys. Lett
, vol.290
, pp. 423-430
-
-
Janssen, C.L.1
Nielsen, I.M.B.2
-
64
-
-
0000791416
-
Nonrelativistic particles and wave equations
-
Lévy-Leblond, J.-M. Nonrelativistic particles and wave equations. Commun. Math. Phys. 1967, 6, 286-311.
-
(1967)
Commun. Math. Phys
, vol.6
, pp. 286-311
-
-
Lévy-Leblond, J.-M.1
-
65
-
-
0001097440
-
1,2-Ethanediol: The Problem of Intramolecular Hydrogen Bonds
-
Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. 1,2-Ethanediol: The Problem of Intramolecular Hydrogen Bonds. J. Comput. Chem. 1996, 17, 133-147.
-
(1996)
J. Comput. Chem
, vol.17
, pp. 133-147
-
-
Reiling, S.1
Brickmann, J.2
Schlenkrich, M.3
Bopp, P.A.4
-
66
-
-
0030295874
-
The magnitude of intramolecular basis set superposition error
-
Jensen, F. The magnitude of intramolecular basis set superposition error. Chem. Phys. Lett. 1996, 261, 633-636.
-
(1996)
Chem. Phys. Lett
, vol.261
, pp. 633-636
-
-
Jensen, F.1
-
67
-
-
0035810562
-
Intramolecular Basis Set Superposition Errors
-
Senent, M. L.; Wilson, S. Intramolecular Basis Set Superposition Errors. Int. J. Quantum Chem. 2001, 82, 282-292.
-
(2001)
Int. J. Quantum Chem
, vol.82
, pp. 282-292
-
-
Senent, M.L.1
Wilson, S.2
-
68
-
-
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
-
69
-
-
0037097525
-
On the evaluation of thermal corrections to gas phase ab initio relative energies: Implications to the conformational analysis study of cyclooctane
-
Dos Santos, H. F.; Rocha, W. R.; De Almeida, W. B. On the evaluation of thermal corrections to gas phase ab initio relative energies: implications to the conformational analysis study of cyclooctane. Chem. Phys. 2002, 280, 31-42.
-
(2002)
Chem. Phys
, vol.280
, pp. 31-42
-
-
Dos Santos, H.F.1
Rocha, W.R.2
De Almeida, W.B.3
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