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Hypertext Dalton 2.0 manual - Theoretical Chemistry, KTH

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BIBLIOGRAPHY 336<br />

[82] K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, and K. L. Bak. A numerically stable<br />

orbital connection for the calculation of analytical Hessians using perturbation<br />

dependent basis sets. Chem. Phys. Lett., 235:47, 1995.<br />

[83] K. L. Bak, P. Jørgensen, T. Helgaker, K. Ruud, and H. J. Aa. Jensen. Basis set<br />

convergence of atomic axial tensors obtained from self-consistent field calculations<br />

using London atomic orbitals. J. Chem. Phys., 100:6620, 1994.<br />

[84] K. L. Bak, P. Jørgensen, T. Helgaker, and K. Ruud. Basis set convergence and<br />

correlation effects in vibrational circular dichroism calculations using London atomic<br />

orbitals. Faraday Discuss., 99:121, 1994.<br />

[85] M. Pecul, K. Ruud, and T. Helgaker. Chem. Phys. Lett., 388:110, 2004.<br />

[86] J. R. Cheeseman, M. J. Frisch, F. J. Devlin, and P. J. Stephens. Hartree–Fock and<br />

density functional theory ab initio calculation of optical rotation using GIAOs: Basis<br />

set dependence. J. Phys. Chem. A, 104:1039, 2000.<br />

[87] R. D. Amos. Electric and magnetic properties of CO, HF, and HCl, and CH 3 F.<br />

Chem. Phys. Lett., 87:23, 1982.<br />

[88] G. Zuber and W. Hug. J. Phys. Chem. A, 108:2108, 2004.<br />

[89] K. Ruud, D. Jonsson, P. Norman, H. Ågren, T. Saue, H. J. Aa. Jensen, P. Dahle,<br />

and T. Helgaker. Generalized integral-screening for efficient calculations of nonlinear<br />

optical properties of large molecules. J. Chem. Phys., 108:7973, 1998.<br />

[90] P. Norman, D. Jonsson, H. Ågren, P. Dahle, K. Ruud, T. Helgaker, and H. Koch.<br />

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability<br />

of polyacenes. Chem. Phys. Lett., 253:1, 1996.<br />

[91] M. Pecul, T. Saue, K. Ruud, and A. Rizzo. J. Chem. Phys., 121:xxxx, 2004.<br />

[92] A. Rizzo, T. Helgaker, K. Ruud, A. Barszczewicz, M. Jaszuński, and P. Jørgensen.<br />

Electric field dependence of magnetic properties: Multiconfigurational selfconsistent<br />

field calculations of hypermagnetizabilities and shielding polarizabilities.<br />

J. Chem. Phys., 102:8953, 1995.<br />

[93] K. V. Mikkelsen, E. Dalgaard, and P. Swanstrøm. Electron-transfer reactions in<br />

solution – An ab initio approach. J. Phys. Chem., 91:3081, 1987.<br />

[94] K. V. Mikkelsen, H. Ågren, H. J. Aa. Jensen, and T. Helgaker. A multiconfigurational<br />

self-consistent reaction-field method. J. Chem. Phys., 89:3086, 1988.

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