-
1
-
-
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
-
2
-
-
53849095682
-
Theoretical investigation of clusters of phosphorus and arsenic: fascination and temptation of high symmetries
-
Nava P, Ahlrichs R. Theoretical investigation of clusters of phosphorus and arsenic: fascination and temptation of high symmetries. Chem Eur J 2008, 14:4039-4045.
-
(2008)
Chem Eur J
, vol.14
, pp. 4039-4045
-
-
Nava, P.1
Ahlrichs, R.2
-
3
-
-
10344265978
-
Efficient evaluation of three-center two-electron integrals over Gaussian functions
-
Ahlrichs R. Efficient evaluation of three-center two-electron integrals over Gaussian functions. Phys Chem Chem Phys 2004, 6:5119-5121.
-
(2004)
Phys Chem Chem Phys
, vol.6
, pp. 5119-5121
-
-
Ahlrichs, R.1
-
4
-
-
33644589017
-
Accurate Coulomb-fitting basis sets for H to Rn
-
Weigend F. Accurate Coulomb-fitting basis sets for H to Rn. Phys Chem Chem Phys 2006, 8:1057-1065.
-
(2006)
Phys Chem Chem Phys
, vol.8
, pp. 1057-1065
-
-
Weigend, F.1
-
5
-
-
0038617492
-
Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation
-
Sierka M, Hogekamp A, Ahlrichs R. Fast evaluation of the Coulomb potential for electron densities using multipole accelerated resolution of identity approximation. J Chem Phys 2003, 118:9136-9148.
-
(2003)
J Chem Phys
, vol.118
, pp. 9136-9148
-
-
Sierka, M.1
Hogekamp, A.2
Ahlrichs, R.3
-
6
-
-
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
-
7
-
-
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
-
8
-
-
84861881590
-
Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements
-
Hättig C, Schmitz G, Koßmann J. Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements. Phys Chem Chem Phys 2012, 14:6549-6555.
-
(2012)
Phys Chem Chem Phys
, vol.14
, pp. 6549-6555
-
-
Hättig, C.1
Schmitz, G.2
Koßmann, J.3
-
9
-
-
79955904505
-
A parameter-free density functional that works for non-covalent interactions
-
Eshuis H, Furche F. A parameter-free density functional that works for non-covalent interactions. J Phys Chem Lett 2011, 2:983-989.
-
(2011)
J Phys Chem Lett
, vol.2
, pp. 983-989
-
-
Eshuis, H.1
Furche, F.2
-
10
-
-
77953864922
-
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
-
Eshuis H, Yarkoni J, Furche F. Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration. J Chem Phys 2010, 132:234114.
-
(2010)
J Chem Phys
, vol.132
, pp. 234114
-
-
Eshuis, H.1
Yarkoni, J.2
Furche, F.3
-
12
-
-
79960622299
-
Electron localication in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory
-
Jerratsch JF, Shao X, Nilius N, Freund HJ, Popa C, Ganduglia-Pirovano MV, Burow AM, Sauer J. Electron localication in defective ceria films: a study with scanning-tunneling microscopy and density-functional theory. Phys Rev Lett 2011, 106:246801.
-
(2011)
Phys Rev Lett
, vol.106
, pp. 246801
-
-
Jerratsch, J.F.1
Shao, X.2
Nilius, N.3
Freund, H.J.4
Popa, C.5
Ganduglia-Pirovano, M.V.6
Burow, A.M.7
Sauer, J.8
-
13
-
-
80053997770
-
Linear scaling hierarchical integration scheme for the exchange-correlation term in molecular and periodic systems
-
Burow AM, Sierka M. Linear scaling hierarchical integration scheme for the exchange-correlation term in molecular and periodic systems. J Chem Theory Comput 2011, 7:3097-3104.
-
(2011)
J Chem Theory Comput
, vol.7
, pp. 3097-3104
-
-
Burow, A.M.1
Sierka, M.2
-
14
-
-
72049103186
-
Resolution of identity approximation for the Coulomb term in molecular and periodic systems
-
Burow AM, Sierka M, Mohamed F. Resolution of identity approximation for the Coulomb term in molecular and periodic systems. J Chem Phys 2009, 131:214101.
-
(2009)
J Chem Phys
, vol.131
, pp. 214101
-
-
Burow, A.M.1
Sierka, M.2
Mohamed, F.3
-
15
-
-
78650641336
-
Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials
-
Weigend F, Baldes A. Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials. J Chem Phys 2010, 133:174102.
-
(2010)
J Chem Phys
, vol.133
, pp. 174102
-
-
Weigend, F.1
Baldes, A.2
-
16
-
-
84860120725
-
Structures of small bismuth cluster cations
-
Kelting R, Baldes A, Schwarz U, Rapps T, Schooss D, Weis P, Neiss C, Weigend F, Kappes MM. Structures of small bismuth cluster cations. J Chem Phys 2012, 136:154309.
-
(2012)
J Chem Phys
, vol.136
, pp. 154309
-
-
Kelting, R.1
Baldes, A.2
Schwarz, U.3
Rapps, T.4
Schooss, D.5
Weis, P.6
Neiss, C.7
Weigend, F.8
Kappes, M.M.9
-
17
-
-
41049098253
-
Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods
-
Armbruster K, Weigend F, van Wüllen C, Klopper W. Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods. Phys Chem Chem Phys 2008, 10:1748-1756.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 1748-1756
-
-
Armbruster, K.1
Weigend, F.2
van Wüllen, C.3
Klopper, W.4
-
18
-
-
79958810374
-
The MP2-F12 method in the Turbomole program package
-
Bachorz RA, Bischoff FA, Glöß A, Hättig C, Höfener S, Klopper W, Tew DP. The MP2-F12 method in the Turbomole program package. J Comput Chem 2011, 32:2492-2513.
-
(2011)
J Comput Chem
, vol.32
, pp. 2492-2513
-
-
Bachorz, R.A.1
Bischoff, F.A.2
Glöß, A.3
Hättig, C.4
Höfener, S.5
Klopper, W.6
Tew, D.P.7
-
19
-
-
77953843697
-
Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
-
Hättig C, Tew DP, Köhn A. Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12. J Chem Phys 2010, 132:231102.
-
(2010)
J Chem Phys
, vol.132
, pp. 231102
-
-
Hättig, C.1
Tew, D.P.2
Köhn, A.3
-
20
-
-
77954625753
-
Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy
-
Höfener S, Klopper W. Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy. Mol Phys 2010, 108:1783-1796.
-
(2010)
Mol Phys
, vol.108
, pp. 1783-1796
-
-
Höfener, S.1
Klopper, W.2
-
21
-
-
84862577170
-
Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals
-
Hättig C, Tew DP, Helmich B. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals. J Chem Phys 2012, 136:204105.
-
(2012)
J Chem Phys
, vol.136
, pp. 204105
-
-
Hättig, C.1
Tew, D.P.2
Helmich, B.3
-
22
-
-
84860445999
-
New accurate reference energies for the G2/97 test set
-
Haunschild R, Klopper W. New accurate reference energies for the G2/97 test set. J Chem Phys 2012, 136:164102.
-
(2012)
J Chem Phys
, vol.136
, pp. 164102
-
-
Haunschild, R.1
Klopper, W.2
-
23
-
-
84875150522
-
Benchmarking the lithium-thiophene complex
-
Harding M, Klopper W. Benchmarking the lithium-thiophene complex. ChemPhysChem 2013, 14:708-715.
-
(2013)
ChemPhysChem
, vol.14
, pp. 708-715
-
-
Harding, M.1
Klopper, W.2
-
24
-
-
27744555849
-
Density functional methods for excited states: equilibrium structure and electronic spectra
-
In: Olivucci M, ed. Amsterdam: Elsevier;
-
Furche F, Rappoport D. Density functional methods for excited states: equilibrium structure and electronic spectra. In: Olivucci M, ed. Computational Photochemistry. Amsterdam: Elsevier; 2005, 93-128.
-
(2005)
Computational Photochemistry
, pp. 93-128
-
-
Furche, F.1
Rappoport, D.2
-
25
-
-
0037159393
-
Adiabatic time-dependent density functional methods for excited state properties
-
J Chem Phys 2004, 121:12772 (E).
-
Furche F, Ahlrichs R. Adiabatic time-dependent density functional methods for excited state properties. J Chem Phys 2002, 117:7433-7447; J Chem Phys 2004, 121:12772 (E).
-
(2002)
J Chem Phys
, vol.117
, pp. 7433-7447
-
-
Furche, F.1
Ahlrichs, R.2
-
26
-
-
75749152064
-
First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: consistent formalism, implementation, and performance
-
Send R, Furche F. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: consistent formalism, implementation, and performance. J Chem Phys 2010, 132:044107.
-
(2010)
J Chem Phys
, vol.132
, pp. 044107
-
-
Send, R.1
Furche, F.2
-
27
-
-
34249905200
-
Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory
-
Rappoport D, Furche F. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory. J Chem Phys 2007, 126:201104.
-
(2007)
J Chem Phys
, vol.126
, pp. 201104
-
-
Rappoport, D.1
Furche, F.2
-
28
-
-
10844225583
-
The second-order approximate coupled cluster singles and doubles model CC2
-
Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2. Chem Phys Lett 1995, 243:409-418.
-
(1995)
Chem Phys Lett
, vol.243
, pp. 409-418
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
29
-
-
33644810669
-
Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation
-
Hättic 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
-
-
Hättic, C.1
Hellweg, A.2
Köhn, A.3
-
30
-
-
84255176470
-
Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation
-
Friese DH, Hättig C, Ruud K. Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation. Phys Chem Chem Phys 2012, 14:1175-1184.
-
(2012)
Phys Chem Chem Phys
, vol.14
, pp. 1175-1184
-
-
Friese, D.H.1
Hättig, C.2
Ruud, K.3
-
31
-
-
0141428905
-
Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
-
Köhn A, Hättig C. Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation. J Chem Phys 2003, 119:5021-5036.
-
(2003)
J Chem Phys
, vol.119
, pp. 5021-5036
-
-
Köhn, A.1
Hättig, C.2
-
32
-
-
46749112292
-
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
-
Hellweg A, Grün S, Hättig C. Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states. Phys Chem Chem Phys 2008, 10:1159-1169.
-
(2008)
Phys Chem Chem Phys
, vol.10
, pp. 1159-1169
-
-
Hellweg, A.1
Grün, S.2
Hättig, C.3
-
33
-
-
84861793061
-
Quartic scaling analytic gradients of scaled opposite-spin CC2
-
Winter NOC, Hättig C. Quartic scaling analytic gradients of scaled opposite-spin CC2. Chem Phys 2012, 401:217-227.
-
(2012)
Chem Phys
, vol.401
, pp. 217-227
-
-
Winter, N.O.C.1
Hättig, C.2
-
34
-
-
84866148219
-
PERI-CC2: A Polarizable Embedded RI-CC2 Method
-
Schwabe T, Sneskov K, Olsen JMH, Kongsted J, Christiansen O, Hättig C. PERI-CC2: A Polarizable Embedded RI-CC2 Method. J Chem Theory Comput 2012 8:3274-3283.
-
(2012)
J Chem Theory Comput
, vol.8
, pp. 3274-3283
-
-
Schwabe, T.1
Sneskov, K.2
Olsen, J.M.H.3
Kongsted, J.4
Christiansen, O.5
Hättig, C.6
-
35
-
-
82555165776
-
Similarity recognition of molecular structures by optimal atomic matching and rotational superposition
-
Helmich B, Sierka M. Similarity recognition of molecular structures by optimal atomic matching and rotational superposition. J Comput Chem 2012, 33:134-140.
-
(2012)
J Comput Chem
, vol.33
, pp. 134-140
-
-
Helmich, B.1
Sierka, M.2
-
36
-
-
82355172953
-
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
-
Tapavicza E, Meyer AM, Furche F. Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations. Phys Chem Chem Phys 2011, 13:20986-20998.
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 20986-20998
-
-
Tapavicza, E.1
Meyer, A.M.2
Furche, F.3
-
37
-
-
84893749700
-
-
Turbomole webpage with online manuals, release notes and other information. Available at: (Accessed June 24, 2013)
-
Turbomole webpage with online manuals, release notes and other information. Available at: www.turbomole.com. (Accessed June 24, 2013)
-
-
-
-
38
-
-
84893746573
-
-
Turbomole user forum. Available at: (Accessed June 24, 2013)
-
Turbomole user forum. Available at: www.turbo-forum.com. (Accessed June 24, 2013)
-
-
-
-
39
-
-
84893815297
-
-
Distribution and support. Available at: (Accessed June 24, 2013)
-
Distribution and support. Available at: www.cosmologic.de. (Accessed June 24, 2013)
-
-
-
-
40
-
-
84855574249
-
Electron correlation methods based on the random phase approximation
-
Eshuis H, Bates JE, Furche F. Electron correlation methods based on the random phase approximation. Theor Chem Acc 2012, 131:1084.
-
(2012)
Theor Chem Acc
, vol.131
, pp. 1084
-
-
Eshuis, H.1
Bates, J.E.2
Furche, F.3
-
41
-
-
84855845948
-
Explicitly correlated electrons in molecules
-
Hättig C, Klopper W, Köhn A, Tew DP. Explicitly correlated electrons in molecules. Chem Rev 2012, 112:4-74.
-
(2012)
Chem Rev
, vol.112
, pp. 4-74
-
-
Hättig, C.1
Klopper, W.2
Köhn, A.3
Tew, D.P.4
-
42
-
-
34547749847
-
Excited states and photochemistry
-
In: Marques M, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU, eds. Berlin: Springer;
-
Rappoport D, Furche F. Excited states and photochemistry. In: Marques M, Ullrich CA, Nogueira F, Rubio A, Burke K, Gross EKU, eds. Time-Dependent Density Functional Theory. Berlin: Springer; 2006, 377-354.
-
(2006)
Time-Dependent Density Functional Theory
, pp. 377-354
-
-
Rappoport, D.1
Furche, F.2
-
43
-
-
77954739170
-
Density functionals: which should I choose
-
In: Solomon EI, King RB, Scott RA, eds. Chichester: Wiley; .
-
Rappoport D, Crawford NRM, Furche F, Burke K. Density functionals: which should I choose? In: Solomon EI, King RB, Scott RA, eds. Encyclopedia of Inorganic Chemistry. Chichester: Wiley; 2009.
-
(2009)
Encyclopedia of Inorganic Chemistry
-
-
Rappoport, D.1
Crawford, N.R.M.2
Furche, F.3
Burke, K.4
-
44
-
-
78049526746
-
Synergy between theory and experiment in structure resolution of low dimensional oxides
-
Sierka M. Synergy between theory and experiment in structure resolution of low dimensional oxides. Prog Surf Sci 2010, 85:398-434.
-
(2010)
Prog Surf Sci
, vol.85
, pp. 398-434
-
-
Sierka, M.1
-
45
-
-
84893766661
-
-
Kieron Burke's ABC of DFT. Available at: (Accessed June 24, 2013)
-
Kieron Burke's ABC of DFT. Available at: http://dft.uci.edu. (Accessed June 24, 2013)
-
-
-
-
46
-
-
0004107550
-
-
5th ed. Upper Saddle River: Prentice Hall; .
-
Levine I. N. Quantum Chemistry. 5th ed. Upper Saddle River: Prentice Hall; 2000.
-
(2000)
Quantum Chemistry
-
-
Levine, I.N.1
|