Direct analytic SCF second derivatives and electric field properties

Keywords

Hyperpolarizability, Chemistry, Polarizability, Electric field, Computational chemistry

References

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• SCF theory for multiple perturbationsJ.L. Dodds, R. McWeeny, W.T. Raynes — 1977
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• Some Recent Advances in Density Matrix TheoryR. McWeeny — 1960
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• Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functionsYoshihiro Osamura, Yukio Yamaguchi, Henry F. Schaefer — 1982
• Efficient recursive computation of molecular integrals over Cartesian Gaussian functionsS. Obara, A. Saika — 1986
• Pre-processing two-electron integrals for efficient utilization in many-electron self-consistent field calculationsRichard C. Raffenetti — 1973
• Evaluation of molecular integrals over Gaussian basis functionsMichel Dupuis, J. Rys, Harry F. King — 1976
• Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesWarren J. Hehre, R. Ditchfield, John A. Pople — 1972
• Analytic evaluation and basis set dependence of intensities of infrared spectraYukio Yamaguchi, Michael J. Frisch, Jeffrey F. Gaw — 1986
• Calculation of polarizability derivatives using analytic gradient methodsRoger D. Amos — 1986
• Numerical integration using rys polynomialsHarry F. King, Michel Dupuis — 1976
• A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relationsMartin Head‐Gordon, John A. Pople — 1988
• Computation of electron repulsion integrals involving contracted Gaussian basis functionsJohn A. Pople, Warren J. Hehre — 1978
• Analytic Raman intensities from molecular electronic wave functionsMichael J. Frisch, Yukio Yamaguchi, Jeffrey F. Gaw — 1986
• Dipole moment derivatives of H2O and H2SRoger D. Amos — 1984
• Variable bases in SCF MO calculationsR. Moccia — 1970
• The influence of polarization functions on molecular orbital hydrogenation energiesP. C. Hariharan, John A. Pople — 1973
• Principles for a direct SCF approach to LICAO–MOab‐initio calculationsJan Almløf, Knut Fægri, Knut Korsell — 1982

Cited by

• A sparse-sampling approach for the fast computation of matrices: application to molecular vibrationsJacob N. Sanders, Xavier Andrade, Alán Aspuru‐Guzik — 2014
• Molecular vibrations and chemical reactivity in complex environmentsLee M. Thompson — 2013
• Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum modelRoberto Cammi, J. Tomasi — 1994
• Existence of hydroperoxy and hydrogen peroxide radical complex (HO2·H2O2)Yuhui Qu, Xiufang Bian, Zhengyu Zhou — 2002
• Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.Matthias Beer, Christian Ochsenfeld — 2008
• Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian.An Ghysels, H. Lee Woodcock, Joseph D. Larkin — 2011
• Analytical energy gradients in second-order Mo/ller–Plesset perturbation theory for extended systemsSo Hirata, Suehiro Iwata — 1998
• Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum modelChiara Cappelli, Stefano Corni, Roberto Cammi — 2000
• New variations in two-electron integral evaluation in the context of direct SCF proceduresTracy P. Hamilton, Henry F. Schaefer — 1991
• An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory.Sabine Schweizer, Bernd Doser, Christian Ochsenfeld — 2008
• Calculation of magnetizabilities using GIAO current density distributionsTodd A. Keith — 1996
• THE EFFECTS OF BASIS SET AND BLOCKING GROUPS ON THE CONFORMATIONAL ENERGIES OF GLYCYL AND ALANYL DIPEPTIDES. A HARTREE-FOCK AND MP2 STUDYWendy D. Cornell, Ian R. Gould, Peter A. Kollman — 1997
• Linear and sublinear scaling formation of Hartree-Fock-type exchange matricesChristian Ochsenfeld, Christopher A. White, Martin Head‐Gordon — 1998
• Compressed Sensing for the Fast Computation of Matrices: Application to Molecular VibrationsJacob N. Sanders, Xavier Andrade, Alán Aspuru‐Guzik — 2015
• An evaluation of three direct MC-SCF proceduresMichael J. Frisch, Ioannis N. Ragazos, Michael A. Robb — 1992
• Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)John C. Burant, Matthew C. Strain, Gustavo E. Scuseria — 1996
• Experimental and theoretical determination of the dipole polarizability of dibenzothiopheneHumberto Soscún, Ysaías J. Alvarado, Javier Hernández — 2001
• Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit.H. Lee Woodcock, Wenjun Zheng, An Ghysels — 2008
• Magnetic exchange couplings from constrained density functional theory: an efficient approach utilizing analytic derivatives.Jordan J. Phillips, Juan E. Peralta — 2011
• Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinatesRoberto Cammi, J. Tomasi — 1994

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