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R. Ahlrichs; M. Bär; M. Häser; H. Horn; C. Kölmel.
Electronic structure calculations on workstation computers: The program system Turbomole.
Chem. Phys. Lett., 162(3), 165-169, (1989).

A. Schäfer; H. Horn; R. Ahlrichs.
Fully optimized contracted gaussian basis sets for atoms Li to Kr.
J. Chem. Phys., 97(4), 2571-2577, (1992).

A. Schäfer; C. Huber; R. Ahlrichs.
Fully optimized contracted gaussian basis sets of triple zeta valence quality for atoms Li to Kr.
J. Chem. Phys., 100(8), 5829-5835, (1994).

K. Eichkorn; F. Weigend; O. Treutler; R. Ahlrichs.
Auxiliary basis sets for main row atoms and transition metals and their use to approximate coulomb potentials.
Theor. Chem. Acc., 97(1-4), 119-124, (1997).

F. Weigend; F. Furche; R. Ahlrichs.
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr.
J. Chem. Phys., 119(24), 12753-12762, (2003).

F. Weigend; R. Ahlrichs.
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design an assessment of accuracy.
Phys. Chem. Chem. Phys., 7(18), 3297-3305, (2005).

A. K. Rappé; C. J. Casewit; K. S. Colwell; W. A. Goddard III; W. M. Skiff.
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.
J. Am. Chem. Soc., 114(25), 10024-10035, (1992).

F. Weigend; M. Häser.
RI-MP2: first derivatives and global consistency.
Theor. Chem. Acc., 97(1-4), 331-340, (1997).

F. Weigend; M. Häser; H. Patzelt; R. Ahlrichs.
RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency.
Chem. Phys. Letters, 294(1-3), 143-152, (1998).

C. Hättig; F. Weigend.
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation.
J. Chem. Phys., 113(13), 5154-5161, (2000).

C. Hättig; K. Hald.
Implementation of RI-CC2 for triplet excitation energies with an application to trans-azobenzene.
Phys. Chem. Chem. Phys., 4(11), 2111-2118, (2002).

C. Hättig; A. Köhn; K. Hald.
First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis.
J. Chem. Phys., 116(13), 5401-5410, (2002).

C. Hättig.
Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation.
J. Chem. Phys., 118(17), 7751-7761, (2003).

R. Bauernschmitt; R. Ahlrichs.
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory.
Chem. Phys. Lett., 256(4-5), 454-464, (1996).

R. Bauernschmitt; R. Ahlrichs.
Stability analysis for solutions of the closed shell Kohn-Sham equation.
J. Chem. Phys., 104(22), 9047-9052, (1996).

F. Furche; R. Ahlrichs.
Adiabatic time-dependent density functional methods for excited state properties.
J. Chem. Phys., 117(16), 7433-7447, (2002).

M. Kollwitz; J. Gauss.
A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and and anthracenium ions.
Chem. Phys. Lett., 260(5-6), 639-646, (1996).

M. von Arnim; R. Ahlrichs.
Geometry optimization in generalized natural internal coordinates.
J. Chem. Phys., 111(20), 9183-9190, (1999).

P. Pulay; G. Fogarasi; F. Pang; J. E. Boggs.
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives.
J. Am. Chem. Soc., 101(10), 2550-2560, (1979).

M. Dolg; U. Wedig; H. Stoll; H. Preuß.
Energy-adjusted ab initio pseudopotentials for the first row transition elements.
J. Chem. Phys., 86(2), 866-872, (1986).

C. C. J. Roothaan.
Self-consistent field theory for open shells of electronic systems.
Rev. Mod. Phys., 32(2), 179-185, (1960).

R. Ahlrichs; F. Furche; S. Grimme.
Comment on ``Assessment of exchange correlation functionals''.
Chem. Phys. Lett., 325(1-3), 317-321, (2000).

M. Sierka; A. Hogekamp; R. Ahlrichs.
Fast evaluation of the coulomb potential for electron densities using multipole accelerated resolution of identity approximation.
J. Chem. Phys., 118(20), 9136-9148, (2003).

F. Weigend.
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency.
Phys. Chem. Chem. Phys., 4(18), 4285-4291, (2002).

R. Fletcher.
Practical Methods of Optimization. Unconstrained Optimization.
Band 1.
Wiley: New York, 1980.

T. Helgaker.
Transition-state optimizations by trust-region image minimization.
Chem. Phys. Lett., 182(5), 503-510, (1991).

F. Jensen.
Locating transition structures by mode following: A comparison of six methods on the Ar$ _8$ Lennard-Jones potential.
J. Chem. Phys., 102(17), 6706-6718, (1995).

P. Császár; P. Pulay.
Geometry optimization by direct inversion in the iterative subspace.
J. Mol. Struct., 114, 31-34, (1984).

R. Fletcher.
A new approach to variable metric algorithms.
Comput. J., 13(3), 317-322, (1970).

H. B. Schlegel.
Optimization of equilibrium geometries and transition structures.
J. Comput. Chem., 3(2), 214-218, (1982).

H. B. Schlegel.
Estimating the hessian for gradient-type geometry optimizations.
Theor. Chim. Acta, 66(5), 333-340, (1984).

M. Ehrig.
Master's thesis, Universität Karlsruhe, 1990.

T. Koga; H. Kobayashi.
Exponent optimization by uniform scaling technique.
J. Chem. Phys., 82(3), 1437-1439, (1985).

A. K. Rappé; W. A. Goddard III.
Charge equilibration for molecular dynamics simulations.
J. Phys. Chem., 95(8), 3358-3363, (1991).

C. G. Broyden.
The convergence of a class of double-rank minimization algorithms 1. General considerations.
J. Inst. Math. Appl., 6(1), 76-90, (1970).

D. Goldfarb.
A family of variable-metric methods derived by variational means.
Math. Comput., 24(109), 23-26, (1970).

D. F. Shanno.
Conditioning of quasi-newton methods for function minimization.
Math. Comput., 24(111), 647-656, (1970).

P. Pulay.
Convergence acceleration of iterative sequences. the case of SCF iteration.
Chem. Phys. Lett., 73(2), 393-398, (1980).

M. P. Allen; D. J. Tildesley.
Computer Simulation of Liquids.
Oxford University Press: Oxford, 1987.

K. Eichkorn; O. Treutler; H. Öhm; M. Häser; R. Ahlrichs.
Auxiliary basis sets to approximate coulomb potentials (erratum, 1995, 242, 283).
Chem. Phys. Lett., 242(6), 652-660, (1995).

J. A. Pople; R. K. Nesbet.
Self-consistent orbitals for radicals.
J. Chem. Phys., 22(3), 571-572, (1954).

J. Čižek; J. Paldus.
Stability conditions for solutions of Hartree-Fock equations for atomic and molecular systems. application to pi-electron model of cyclic plyenes.
J. Chem. Phys., 47(10), 3976-3985, (1967).

P. A. M. Dirac.
Quantum mechanics of many-electron systems.
Proc. Royal Soc. (London) A, 123(792), 714-733, (1929).

J. C. Slater.
A simplification of the Hartree-Fock method.
Phys. Rev., 81(3), 385-390, (1951).

S. Vosko; L. Wilk; M. Nusair.
Accurate spin-dependent electron-liquid correlation energies for local spin density calculations: a critical analysis.
Can. J. Phys., 58(8), 1200-1211, (1980).

J. P. Perdew; Y. Wang.
Accurate and simple analytic representation of the electron-gas correlation energy.
Phys. Rev. B, 45(23), 13244-13249, (1992).

A. D. Becke.
Density-functional exchange-energy approximation with correct asymptotic behaviour.
Phys. Rev. A, 38(6), 3098-3100, (1988).

C. Lee; W. Yang; R. G. Parr.
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
Phys. Rev. B, 37(2), 785-789, (1988).

J. P. Perdew.
Density-functional approximation for the correlation-energy of the inhomogenous electron gas.
Phys. Rev. B, 33(12), 8822-8824, (1986).

J. P. Perdew; K. Burke; M. Ernzerhof.
Generalized gradient approximation made simple.
Phys. Rev. Lett., 77(18), 3865-3868, (1996).

J. Tao; J. P. Perdew; V. N. Staroverov; G. E. Scuseria.
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids.
Phys. Rev. Lett., 91(14), 146401, (2003).

A. D. Becke.
A new mixing of Hartree-Fock and local density-functional theories.
J. Chem. Phys., 98(2), 1372-1377, (1993).

A. D. Becke.
Density-functional thermochemistry. III. The role of exact exchange.
J. Chem. Phys., 98(7), 5648-5652, (1993).

J. P. Perdew; M. Ernzerhof; K. Burke.
Rationale for mixing exact exchange with density functional approximations.
J. Chem. Phys., 105(22), 9982-9985, (1996).

V. N. Staroverov; G. E. Scuseria; J. Tao; J. P. Perdew.
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes.
J. Chem. Phys., 119(23), 12129-12137, (2003).

F. D. Sala; A. Görling.
Efficient localized Hartree-Fock methods as effective exact-exchange Kohn-Sham methods for molecules.
J. Chem. Phys., 115(13), 5718-5732, (2001).

F. D. Sala; A. Görling.
The asymptotic region of the Kohn-Sham exchange potential in molecules.
J. Chem. Phys., 116(13), 5374-5388, (2002).

S. Grimme.
Semiempirical hybrid density functional with perturbative second-order correlation.
J. Chem. Phys., 124, 034108, (2006).

A. Görling; M. Levy.
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion.
Phys. Rev. B, 47, 13105, (1993).

A. Görling; M. Levy.
Exact Kohn-Sham scheme based on perturbation theory.
Phys. Rev. A, 50, 196, (1994).

M. K. Armbruster; F. Weigend; C. van Wüllen; W. Klopper.
Self-consistent treatment of spin-orbit interactions with efficient hartree-fock and density functional methods.
Phys. Chem. Chem. Phys., 10, 1748-1756, (2008).

M. K. Armbruster; W. Klopper; F. Weigend.
Basis-set extensions for two-component spin-orbit treatments of heavy elements.
Phys. Chem. Chem. Phys., 8, 4862-4865, (2006).

M. Reiher; A. Wolf.
Exact decoupling of the dirac hamiltonian. i. general theory.
J. Chem. Phys., 121, 2037-2047, (2004).

M. Reiher; A. Wolf.
Exact decoupling of the dirac hamiltonian. ii. the generalized douglas-kroll-hess transformation up to arbitrary order.
J. Chem. Phys., 121, 10945-10956, (2004).

M. Reiher.
Douglas-kroll-hess theory: a relativistic electrons-only theory for chemistry.
Theor. Chem. Acc., 116, 241-252, (2006).

A. Wolf; M. Reiher; B. Hess.
The generalized douglas-kroll transformation.
J. Chem. Phys., 117, 9215-9226, (2002).

M. Sierka; A. Burow; J. Döbler; J. Sauer.
Point defects in CeO$ _2$ and CaF$ _2$ investigated using periodic electrostatic embedded cluster method.
Chem. Phys. Lett., Seite submitted, (2007).

K. N. Kudin; G. E. Scuseria.
A fast multipole method for periodic systems with arbitrary unit cell geometries.
Chem. Phys. Lett., 283, 61-68, (1998).

P. Ewald.
Die Berechnung optischer und elektrostatischer Gitterpotentiale.
Ann. Phys., 64, 253-287, (1921).

J. Hepburn; G. Scoles; R. Penco.
A simple but reliable method for the prediction of intermolecular potentials.
Chem. Phys. Lett., 36, 451-456, (1975).

R. Ahlrichs; R. Penco; G. Scoles.
Intermolecular forces in simple systems.
Chem. Phys., 19, 119-130, (1977).

S. Grimme.
Accurate description of van der waals complexes by density functional theory including empirical corrections.
J. Comput. Chem., 25(12), 1463-1473, (2004).

S. Grimme.
Semiempirical ggc-type density functional constructed with a long-range dispersion contribution.
J. Comput. Chem., 27(15), 1787-1799, (2006).

T. Schwabe; S. Grimme.
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
Phys. Chem. Chem. Phys., 9, 3397-3406, (2007).

F. Furche; D. Rappoport.
Density functional methods for excited states: equilibrium structure and electronic spectra.
In M. Olivucci, Ed., Computational Photochemistry, Band 16 von Computational and Theoretical Chemistry, Kapitel III. Elsevier, Amsterdam, 2005.

F. Furche.
On the density matrix based approach to time-dependent density functional theory.
J. Chem. Phys., 114(14), 5982-5992, (2001).

F. Furche; K. Burke.
Time-dependent density functional theory in quantum chemistry.
Annual Reports in Computational Chemistry, 1, 19-30, (2005).

D. Rappoport; F. F.
Excited states and photochemistry.
In M. A. L. Marques; C. A. Ullrich; F. Nogueira; A. Rubio; K. Burke; E. K. U. Gross, Eds., Time-Dependent Density Functional Theory, Kapitel 22. Springer, 2005.

S. Grimme; F. Furche; R. Ahlrichs.
An improved method for density functional calculations of the frecuency-dependent optical rotation.
Chem. Phys. Lett., 361(3-4), 321-328, (2002).

H. Weiss; R. Ahlrichs; M. Häser.
A direct algorithm for self-consistent-field linear response theory and application to C$ _{60}$: Excitation energies, oscillator strengths, and frequency-dependent polarizabilities.
J. Chem. Phys., 99(2), 1262-1270, (1993).

D. Rappoport; F. Furche.
Lagrangian approach to molecular vibrational raman intensities using time-dependent hybrid density functional theory.
J. Chem. Phys., 126(20), 201104, (2007).

F. Furche.
Dichtefunktionalmethoden für elektronisch angeregte Moleküle. Theorie-Implementierung-Anwendung.
PhD thesis, Universität Karlsruhe, 2002.

E. R. Davidson.
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices.
J. Comp. Phys., 17(1), 87-94, (1975).

F. Haase; R. Ahlrichs.
Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program.
J. Comp. Chem., 14(8), 907-912, (1993).

F. Weigend; A. Köhn; C. Hättig.
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations.
J. Chem. Phys., 116(8), 3175-3183, (2001).

O. Christiansen; H. Koch; P. Jørgensen.
The second-order approximate coupled cluster singles and doubles model CC2.
Chem. Phys. Lett., 243(5-6), 409-418, (1995).

W. Klopper; F. R. Manby; S. Ten-no; E. F. Valeev.
R12 methods in explicitly correlated molecular electronic structure theory.
Int. Rev. Phys. Chem., 25(3), 427-468, (2006).

W. Klopper; B. Ruscic; D. P. Tew; F. A. Bischoff; S. Wolfsegger.
Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory.
Chem. Phys., 356(1-3), 14-24, (2009).

C. Hättig; A. Köhn.
Transition moments and excited state first-order properties in the second-order coupled cluster model CC2 using the resolution of the identity approximation.
J. Chem. Phys., 117(15), 6939-6951, (2002).

C. L. Janssen; I. M. B. Nielsen.
New diagnostics for coupled-cluster and Møller-Plesset perturbation theory.
Chem. Phys. Lett., 290(4-6), 423-430, (1998).

I. M. B. Nielsen; C. L. Janssen.
Double-substitution-based diagnostics for coupled-cluster and Møller-Plesset perturbation theory.
Chem. Phys. Lett., 310(5-6), 568-576, (1999).

T. Helgaker; P. Jørgensen; J. Olsen.
Molecular Electronic-Structure Theory.
Wiley: New York, 2000.

O. Christiansen; P. Jørgensen; C. Hättig.
Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy.
Int. J. Quantum Chem., 68(1), 1-52, (1998).

C. Hättig; P. Jørgensen.
Derivation of coupled cluster excited states response functions and multiphoton transition moments between two excited states as derivatives of variational functionals.
J. Chem. Phys., 109(21), 9219-9236, (1998).

A. Köhn; C. Hättig.
Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation.
J. Chem. Phys., 119(10), 5021-5036, (2003).

C. Hättig; O. Christiansen; P. Jørgensen.
Multiphoton transition moments and absorption cross section in coupled cluster response theory employing variational transition moment functionals.
J. Chem. Phys., 108(20), 8331-8354, (1998).

F. R. Manby.
Density fitting in second-order linear-$ r_{12}$ Møller-Plesset perturbation theory.
J. Chem. Phys., 119(9), 4607-4613, (2003).

E. F. Valeev.
Improving on the resolution of the identity in linear r12 ab initio theories.
Chem. Phys. Lett., 395(4-6), 190-195, (2004).

K. E. Yousaf; K. A. Peterson.
Optimized auxiliary basis sets for explicitly correlated methods.
J. Chem. Phys., 129(18), 184108, (2008).

K. A. Peterson; T. B. Adler; H.-J. Werner.
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms h, he, b-ne, and al-ar.
J. Chem. Phys., 128(8), 084102, (2008).

W. Klopper; C. C. M. Samson.
Explicitly correlated second-order Møller-Plesset methods with auxiliary basis sets.
J. Chem. Phys., 116(15), 6397-6410, (2002).

W. Klopper; W. Kutzelnigg.
Møller-Plesset calculations taking care of the correlation cusp.
Chem. Phys. Lett., 134(1), 17-22, (1987).

S. Ten-no.
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures.
J. Chem. Phys., 121(1), 117-129, (2004).

S. F. Boys.
Localized orbitals and localized adjustment functions.
In P.-O. Löwdin, Ed., Quantum Theory of Atoms, Molecules and the Solid State, Seite 253. Academic Press, New York, 1966.

J. Pipek; P. G. Mezey.
A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions.
J. Chem. Phys., 90(9), 4916-4926, (1989).

D. P. Tew; W. Klopper.
New correlation factors for explicitly correlated electronic wave functions.
J. Chem. Phys., 123(7), 074101, (2005).

F. A. Bischoff; S. Höfener; A. Glöß; W. Klopper.
Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements.
Theor. Chem. Acc., 121(1), 11-19, (2008).

S. Höfener; F. A. Bischoff; A. Glöß; W. Klopper.
Slater-type geminals in explicitly-correlated perturbation theory: application to $ n$-alkanols and analysis of errors and basis-set requirements.
Phys. Chem. Chem. Phys., 10(23), 3390-3399, (2008).

A. Hellweg; S. Grün; C. Hättig.
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states.
Phys. Chem. Chem. Phys., 10, 4119-4127, (2008).

C. Hättig.
Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2).
Adv. Quant. Chem., 50, 37-60, (2005).

S. Grimme; E. Ugorodina.
Calculation of 0-0 excitation energies of organic molecules by CIS(D) quantum chemical methods.
Chem. Phys., 305, 223-230, (2004).

Y. M. Rhee; M. Head-Gordon.
Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods.
J. Phys. Chem. A, 111, 5314-5326, (2007).

P. Deglmann; F. Furche; R. Ahlrichs.
An efficient implementation of second analytical derivatives for density functional methods.
Chem. Phys. Lett., 362(5-6), 511-518, (2002).

P. Deglmann; F. Furche.
Efficient characterization of stationary points on potential energy surfaces.
J. Chem. Phys., 117(21), 9535-9538, (2002).

M. Häser; R. Ahlrichs; H. P. Baron; P. Weis; H. Horn.
Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters.
Theor. Chim. Acta, 83(5-6), 455-470, (1992).

T. Ziegler; G. Schreckenbach.
Calculation of NMR shielding tensors using gauge-including atomic orbitals and modern density functional theory.
J. Phys. Chem., 99(2), 606-611, (1995).

A. E. Reed; R. B. Weinstock; F. Weinhold.
Natural population analysis.
J. Chem. Phys., 83(2), 735-746, (1985).

C. Ehrhardt; R. Ahlrichs.
Population analysis based on occupation numbers. ii. relationship between shared electron numbers and bond energies and characterization of hypervalent contributions.
Theor. Chim. Acta, 68(3), 231-245, (1985).

F. Weigend; C. Schrodt.
Atom-type assignment in molecule and clusters by pertubation theory-- A complement to X-ray structure analysis.
Chem. Eur. J., 11(12), 3559-3564, (2005).

A. Klamt; G. Schüürmann.
COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient.
J. Chem. Soc. Perkin Trans.2, (5), 799-805, (1993).

A. Klamt; V. Jonas.
Treatment of the outlying charge in continuum solvation models.
J. Chem. Phys., 105(22), 9972-9981, (1996).

A. Klamt.
Calculation of UV/Vis spectra in solution.
J. Phys. Chem., 100(9), 3349-3353, (1996).

F. J. Olivares del Valle; J. Tomasi.
Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena.
Chem. Phys., 150(2), 139-150, (1991).

J. G. Ángyán.
Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation.
Int. J. Quantum Chem., 47(6), 469-483, (1993).

J. G. Ángyán.
Choosing between alternative MP2 algorithms in the self-consistent reaction field theory of solvent effects.
Chem. Phys. Lett., 241(1-2), 51-56, (1995).

R. Cammi; B. Mennucci; J. Tomasi.
Second-order Møller-Plesset analytical derivatives for the polarizable continuum model using the relaxed density approach.
J. Phys. Chem. A, 103(45), 9100-9108, (1999).

O. Treutler; R. Ahlrichs.
Efficient molecular numerical integration schemes.
J. Chem. Phys., 102(1), 346-354, (1995).

A. D. Becke.
A multicenter numerical integration scheme for polyatomic molecules.
J. Chem. Phys., 88(4), 2547-2553, (1988).