Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 3
90
Views
90
CrossRef citations to date
0
Altmetric
Original Articles

SCF theory for multiple perturbations

, , &
Pages 611-617 | Received 21 Sep 1976, Published online: 22 Aug 2006

Keep up to date with the latest research on this topic with citation updates for this article.

Read on this site (8)

Michael Frisch, Giovanni Scalmani, Thom Vreven & Guishan Zheng. (2009) Analytic second derivatives for semiempirical models based on MNDO. Molecular Physics 107:8-12, pages 881-887.
Read now
DavidM. Bishop & SławomirM. Cybulski. (1993) Calculations of magnetic properties. Molecular Physics 80:1, pages 199-208.
Read now
Krzysztof Woliński & AndrzejJ. Sadlej. (1980) Self-consistent perturbation theory. Molecular Physics 41:6, pages 1419-1430.
Read now
J.P. Riley, I.H. Hillier & W.T. Raynes. (1979) An ab initio coupled Hartree-Fock calculation of the nuclear shielding in the H2/He interacting system. Molecular Physics 38:2, pages 353-365.
Read now
JanetL. Dodds, Roy McWeeny & AndrzejJ. Sadlej. (1977) Self-consistent perturbation theory. Molecular Physics 34:6, pages 1779-1791.
Read now
J.P. Riley & W.T. Raynes. (1977) The octopole magnetizability of the hydrogen molecule. Molecular Physics 33:3, pages 631-634.
Read now

Articles from other publishers (82)

Halis Yenis Seuret-Hernández & Cercis Morera-Boado. (2023) DFT Study of the Adsorption and SERS of Pyridine on M 10 N 10 (M, N = Cu, Ag) Tetrahedral Clusters . The Journal of Physical Chemistry A 127:32, pages 6697-6710.
Crossref
Edward Ditler, Tomáš Zimmermann, Chandan Kumar & Sandra Luber. (2022) Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism. Journal of Chemical Theory and Computation 18:4, pages 2448-2461.
Crossref
Carlos Damián Rodríguez-Fernández, Luis M. Varela, Christian Schröder & Elena López Lago. (2022) Charge delocalization and hyperpolarizability in ionic liquids. Journal of Molecular Liquids 349, pages 118153.
Crossref
Carlos Damián Rodríguez-Fernández, Elena López Lago, Christian Schröder & Luis M. Varela. (2022) Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects. Journal of Molecular Liquids 346, pages 117099.
Crossref
Edward Ditler, Chandan Kumar & Sandra Luber. (2021) Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. The Journal of Chemical Physics 154:10.
Crossref
Edoardo Aprà, Ashish Bhattarai, Eric Baxter, ShanYi Wang, Grant E. Johnson, Niranjan Govind & Patrick Z. El-Khoury. (2020) Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations. Applied Spectroscopy 74:11, pages 1350-1357.
Crossref
Lionel A. Truflandier, Rivo M. Dianzinga & David R. Bowler. (2020) Notes on density matrix perturbation theory. The Journal of Chemical Physics 153:16.
Crossref
P. Bragiel, I. Radkowska, R. Belka, B. Marciniak & Z. Bak. (2018) Structural, spectroscopic and NLO features of the 4-chloro-1-naphthol. Journal of Molecular Structure 1154, pages 27-38.
Crossref
Patrizia Calaminici, Aurelio Alvarez-Ibarra, Domingo Cruz-Olvera, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel U. Gamboa, Gerald Geudtner, Annick Goursot, Daniel Mejı́a-Rodrı́guez, Dennis R. Salahub, Bernardo Zuniga-Gutierrez & Andreas M. ​Köster. 2017. Handbook of Computational Chemistry. Handbook of Computational Chemistry 795 860 .
Hong-Qiang Wang, Wen-Yong Wang, Xin-Yan Fang, Li Wang, Chang-Li Zhu, Zhen-Zhen Chen, He Chen & Yong-Qing Qiu. (2016) Second-order nonlinear optical responses of carboranyl-substituted indole/indoline derivatives: impact of different substituents. Journal of Molecular Graphics and Modelling 67, pages 111-118.
Crossref
Mark C. Palenik & Brett I. Dunlap. (2015) Density perturbation theory. The Journal of Chemical Physics 143:4.
Crossref
Patrizia Calaminici, Aurelio Alvarez-Ibarra, Domingo Cruz-Olvera, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel U. Gamboa, Gerald Geudtner, Annick Goursot, Daniel Mejı́a-Rodrı́guez, Dennis R. Salahub, Bernardo Zuniga-Gutierrez & Andreas M. ​Köster. 2016. Handbook of Computational Chemistry. Handbook of Computational Chemistry 1 67 .
Jordan J. Phillips & Juan E. Peralta. (2013) Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application. The Journal of Chemical Physics 138:17.
Crossref
Javier Carmona‐Espíndola, Roberto Flores‐Moreno & Andreas M. Köster. (2012) Static and dynamic first hyperpolarizabilities from time‐dependent auxiliary density perturbation theory. International Journal of Quantum Chemistry 112:21, pages 3461-3471.
Crossref
Patrizia Calaminici, Victor-Daniel Domı́nguez-Soria, Roberto Flores-Moreno, Gabriel Ulises Gamboa-Martı́nez, Gerald Geudtner, Annick Goursot, Dennis R. Salahub & Andreas M. Köster. 2012. Handbook of Computational Chemistry. Handbook of Computational Chemistry 573 610 .
D. Geldof, A. Krishtal, P. Geerlings & C. Van Alsenoy. (2011) Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability. The Journal of Physical Chemistry A 115:45, pages 13096-13103.
Crossref
Jordan J. Phillips & Juan E. Peralta. (2011) Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives. The Journal of Chemical Physics 135:18.
Crossref
Sapana V. Shedge, Sourav Pal & Andreas M. Köster. (2011) Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn–Sham approach for calculation of dipole–quadrupole polarizability. Chemical Physics Letters 510:4-6, pages 185-190.
Crossref
. 2011. Metallic Systems. Metallic Systems.
Mojtaba Alipour & Afshan Mohajeri. (2010) Computational Insight into the Static and Dynamic Polarizabilities of Aluminum Nanoclusters. The Journal of Physical Chemistry A 114:48, pages 12709-12715.
Crossref
Brad A. Bauer, Timothy R. Lucas, Alisa Krishtal, Christian Van Alsenoy & Sandeep Patel. (2010) Variation of Ion Polarizability from Vacuum to Hydration: Insights from Hirshfeld Partitioning. The Journal of Physical Chemistry A 114:34, pages 8984-8992.
Crossref
Javier Carmona-Espíndola, Roberto Flores-Moreno & Andreas M. Köster. (2010) Time-dependent auxiliary density perturbation theory. The Journal of Chemical Physics 133:8.
Crossref
Sapana V. Shedge, Javier Carmona-Espíndola, Sourav Pal & Andreas M. Köster. (2010) Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn−Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules. The Journal of Physical Chemistry A 114:6, pages 2357-2364.
Crossref
F. Janetzko, A. Goursot, T. Mineva, P. Calaminici, R. Flores-Moreno, A.M. Köster & D.R. Salahub. 2010. Nanoclusters - A Bridge across Disciplines. Nanoclusters - A Bridge across Disciplines 151 218 .
Víctor D. Domínguez-Soria, Gerald Geudtner, José Luis Morales, Patrizia Calaminici & Andreas M. Köster. (2009) Robust and efficient density fitting. The Journal of Chemical Physics 131:12.
Crossref
Andreas M. Köster, Jorge M. del Campo, Florian Janetzko & Bernardo Zuniga-Gutierrez. (2009) A MinMax self-consistent-field approach for auxiliary density functional theory. The Journal of Chemical Physics 130:11.
Crossref
Roberto Flores-Moreno, Junia Melin, J. V. Ortiz & Gabriel Merino. (2008) Efficient evaluation of analytic Fukui functions. The Journal of Chemical Physics 129:22.
Crossref
Roberto Flores-Moreno & Andreas M. Köster. (2008) Auxiliary density perturbation theory. The Journal of Chemical Physics 128:13.
Crossref
Rajendra R. Zope, Tunna Baruah, Mark R. Pederson & B. I. Dunlap. (2007) Comparative study of unscreened and screened molecular static linear polarizability in the Hartree–Fock, hybrid‐density functional, and density functional models. International Journal of Quantum Chemistry 108:2, pages 307-317.
Crossref
A. Krishtal, P. Senet, M. Yang & C. Van Alsenoy. (2006) A Hirshfeld partitioning of polarizabilities of water clusters. The Journal of Chemical Physics 125:3.
Crossref
Ming Li, Yinjuan Bai, Jun Lu, Bingqin Yang, Kake Zhu & Huairang Ma. (2001) Ferrocene derivatives (I). Synthesis and X-ray structure determination of N-o-methylphenylferrocenesulfonamide. Journal of Organometallic Chemistry 637-639, pages 738-741.
Crossref
M.E. Zitto, M.C. Caputo, M.B. Ferraro & P. Lazzeretti. (2000) Thomas–Reiche–Khun populations in X–CH3 and X–C2H5 series of molecules. Chemical Physics 259:1, pages 1-9.
Crossref
M. C. Caputo, M. B. Ferraro & P. Lazzeretti. (2000) Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC. The Journal of Chemical Physics 112:14, pages 6141-6151.
Crossref
M.C. Caputo, M.B. Ferraro & C. Ridruejo. (2000) CTOCD-DZ shielding polarizabilities in a set of small molecules: N 2 , H 2 , HF, HCl, HCN and SH 2. Journal of Molecular Structure: THEOCHEM 501-502, pages 407-418.
Crossref
V. Gineityte. (2000) Generalization of the Dewar formula for total energies of molecules. International Journal of Quantum Chemistry 77:2, pages 534-543.
Crossref
A. S. Shalabi, E. M. Nour & W. S. Abdel Halim. (2000) Characterization of van der Waals interaction potentialsD4h andTd configurations of He4. International Journal of Quantum Chemistry 76:1, pages 10-22.
Crossref
Whittall Ian R.McDonagh Andrew M.Humphrey Mark G.Marek Samoc. 1999. 349 405 .
Klaus Bæk Simonsen, Tommy Geisler, Jan Conrad Petersen, Jesper Arentoft, Peter Sommer-Larsen, Daniel Rodriguez Greve, Christian Jakobsen, Jan Becher, Massimo Malagoli, Jean Luc Brédas & Thomas Bjørnholm. (1998) Bis(1,3-dithiole) Polymethine Dyes for Third-Order Nonlinear Optics – Synthesis, Electronic Structure, Nonlinear Optical Properties, and Structure-Property Relations. European Journal of Organic Chemistry 1998:12, pages 2747-2757.
Crossref
Roy McWeeny. (1996) Inside story?some scientific reminiscences. International Journal of Quantum Chemistry 60:1, pages 3-19.
Crossref
Massimo Malagoli & Walter Thiel. (1996) A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level. Chemical Physics 206:1-2, pages 73-85.
Crossref
J.-R. Gabryl, C. Barbier, Ph. Lemaire & E.Nørby Svendsen. (1995) Variational calculation of the dynamic third-order susceptibility of water. Journal of Molecular Structure: THEOCHEM 357:3, pages 199-205.
Crossref
Masayoshi Nakano, Isamu Shigemoto, Satoru Yamada & Kizashi Yamaguchi. (1995) Size-consistent approach and density analysis of hyperpolarizability: Second hyperpolarizabilities of polymeric systems with and without defects. The Journal of Chemical Physics 103:10, pages 4175-4191.
Crossref
M.L. Mantovani & M. Malagoli. (1995) Highly parallel SCF calculation: the SYSMO Program. Highly parallel SCF calculation: the SYSMO Program.
M.G. Papadopoulos & J. Waite. (1994) Some dithiolene derivatives of Pd with very large second hyperpolarizability. Optical Materials 3:2, pages 145-150.
Crossref
P. Lazzeretti, M. Malagoli, L. Turci & R. Zanasi. (1993) Theoretical determination of electric polarizability and hyperpolarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide. Journal of Molecular Structure: THEOCHEM 288:3, pages 255-259.
Crossref
Ahmed A. Hasanein. 1993. Advances in Chemical Physics. Advances in Chemical Physics 415 488 .
Ming Wah Wong, Kenneth B. Wiberg & Michael Frisch. (1991) Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application. The Journal of Chemical Physics 95:12, pages 8991-8998.
Crossref
Andrzej J. Sadlej. (1991) Exact perturbation treatment of the basis set superposition correction. The Journal of Chemical Physics 95:9, pages 6705-6711.
Crossref
M.G. Papadopoulos & J. Waite. (1991) The effect of basis set variation and correlation on the second hyperpolarizability of H2O. Journal of Molecular Structure: THEOCHEM 235:1-2, pages 137-146.
Crossref
Andrzej J. Sadlej & Miroslav Urban. (1991) Mutual dependence of relativistic and electron correlation contributions to molecular properties: the dipole moment of AgH. Chemical Physics Letters 176:3-4, pages 293-302.
Crossref
Reinhard Angstl. (1990) Calculation of molecular g tensors. Comparison of Rayleigh-Schrödinger and Hartree-Fock perturbation theory. Chemical Physics 145:3, pages 413-426.
Crossref
Michael Frisch, Martin Head-Gordon & John Pople. (1990) Direct analytic SCF second derivatives and electric field properties. Chemical Physics 141:2-3, pages 189-196.
Crossref
M.G. Papadopoulos & J. Waite. (1989) On the effect of conjugation and charge transfer on the polarisability, first and second hyperpolarisabilities of some polyenes and nitro-polyenes. Journal of Molecular Structure: THEOCHEM 202, pages 121-128.
Crossref
Roger D. Amos & Julia E. Rice. (1989) Implementation of analytic derivative methods in quantum chemistry. Computer Physics Reports 10:4, pages 147-187.
Crossref
John Waite & Manthos G. Papadopoulos. (1989) On the many-body contributions to the interaction polarisability and hyperpolarisability of Hen. Theoretica Chimica Acta 75:1, pages 53-65.
Crossref
Clifford E. Dykstra, Shi‐Yi Liu & David J. Malik. 1989. Advances in Chemical Physics. Advances in Chemical Physics 37 111 .
M.G. Papadopoulos & J. Waite. (1988) The polarisability and second hyperpolarisability of some biomolecules. Journal of Molecular Structure: THEOCHEM 170, pages 189-196.
Crossref
J. Waite & M.G. Papadopoulos. (1988) On the study of polarisabilities and hyperpolarisabilities with an unrestricted Hartree—Fock wave function. Case study: HF+ and HCl+. Journal of Molecular Structure: THEOCHEM 164:3-4, pages 413-415.
Crossref
M.G. Papadopoulos & J. Waite. (1987) On the interaction hyperpolarisability of He2, He3 and Ne2. An AB initio study. Chemical Physics Letters 135:4-5, pages 361-366.
Crossref
C.P. De Melo & R. Silbey. (1987) Non-linear polamzabilities of conjugated chains: regular polyenes, solitons, and polarons. Chemical Physics Letters 140:5, pages 537-541.
Crossref
Yukio Yamaguchi, Michael Frisch, Jeffrey Gaw, Henry F. SchaeferIIIIII & J. Stephen Binkley. (1986) Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 8 4 , 2262 (1986)] . The Journal of Chemical Physics 85:10, pages 6251-6251.
Crossref
Shi-yi Liu, Clifford E. Dykstra & David J. Malik. (1986) Electrical effects on the vibrational transitions of hydrogen fluoride due to hydrogen bonding and applied fields. Chemical Physics Letters 130:5, pages 403-409.
Crossref
J. Waite & M. G. Papadopoulos. (1986) The second hyperpolarizability of HCl and the effect of basis set variation on this property in hydrogen fluoride by fully coupled Hartree–Fock perturbation theory with a method for circumventing the transformation of two-electron integrals. An a b   i n i t i o study . The Journal of Chemical Physics 85:5, pages 2831-2835.
Crossref
Yoshihiro Osamura, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (1986) Second-order coupled perturbed hartree—fock equations for closed-shell and open-shell self-consistent-field wavefunctions. Chemical Physics 103:2-3, pages 227-242.
Crossref
Yukio Yamaguchi, Michael Frisch, Jeffrey Gaw, Henry F. SchaeferIIIIII & J. Stephen Binkley. (1986) Analytic evaluation and basis set dependence of intensities of infrared spectra. The Journal of Chemical Physics 84:4, pages 2262-2278.
Crossref
David J. Malik & Clifford E. Dykstra. (1985) Vibrational motion effects on molecular polarizabilities. Shifts in vibrational transition frequencies and transition moments of lithium hydride from applied electrical fields. The Journal of Chemical Physics 83:12, pages 6307-6315.
Crossref
J. Waite & M. G. Papadopoulos. (1985) Calculations of induced moments in large molecules. V. A study of intermolecular interactions and a functional group analysis of some amides, through the investigation of their polarizabilities and hyperpolarizabilities. A comparative study. The Journal of Chemical Physics 83:8, pages 4047-4053.
Crossref
Clifford E. Dykstra. (1985) Dipole (electric field) and quadrupole (field gradient) polarizabilities of hydrogen, nitrogen, and acetylene from the application of derivative Hartree–Fock theory. The Journal of Chemical Physics 82:9, pages 4120-4125.
Crossref
J. Waite & M. G. Papadopoulos. (1985) The effect of intramolecular processes on the polarizabilities and hyperpolarizabilities of some amines. The Journal of Chemical Physics 82:3, pages 1427-1434.
Crossref
A. Baba-Ahmed & J. Gayoso. (1985) Calculations of magnetic susceptibilities and anisotropies by the CNDO/2-U method. Journal of Molecular Structure: THEOCHEM 120, pages 425-430.
Crossref
Clifford E. Dykstra & Paul G. Jasien. (1984) Derivative Hartree—Fock theory to all orders. Chemical Physics Letters 109:4, pages 388-393.
Crossref
M Gupta & S Bhattacharyya. (1984) On the calculation of second order properties: An equation of motion approach. Pramana 22:6, pages 579-587.
Crossref
J. Waite & M.G. Papadopoulos. (1984) The variation of calculated electric polarisabilities and hyperpolarisabilities, in cycloocta-1,5-diene, annulene, their anions and several of their derivatives, induced by changes in molecular structure and charge: A comparative study. Journal of Molecular Structure: THEOCHEM 108:3-4, pages 247-262.
Crossref
J. Waite & M. G. Papadopoulos. (2004) Extended basis CNDO calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled Hartree–Fock perturbation theory. Journal of Computational Chemistry 4:4, pages 578-584.
Crossref
Yu. B. Malykhanov. (1983) Different versions of perturbation theory for many-electron systems, based on hartree-fock functions. Journal of Structural Chemistry 23:5, pages 769-794.
Crossref
J. Waite, M. G. Papadopoulos & C. A. Nicolaides. (1982) Calculations of induced moments in large molecules. III. Polarizabilities and second hyperpolarizabilities of some aromatics. The Journal of Chemical Physics 77:5, pages 2536-2539.
Crossref
M. G. Papadopoulos, J. Waite & C. A. Nicolaides. (1982) Calculations of induced moments in large molecules. II. Polarizabilities and second hyperpolarizabilities of some polyenes. The Journal of Chemical Physics 77:5, pages 2527-2535.
Crossref
Yu. B. Malykhanov. (2004) Variational‐Perturbation theory in the LCAO‐MO method for closed‐shell molecules . International Journal of Quantum Chemistry 21:2, pages 399-410.
Crossref
C. A. Nicolaides, M. Papadopoulos & J. Waite. (1982) Calculations of induced moments in large molecules I. Polarizabilities and second hyperpolarizabilities in some alkanes. Theoretica Chimica Acta 61:5, pages 427-436.
Crossref
Cynthia J. Jameson & A. D. Buckingham. (1980) Molecular electronic property density functions: The nuclear magnetic shielding density. The Journal of Chemical Physics 73:11, pages 5684-5692.
Crossref
Andrzej J. Sadlej. (1978) Comments on the geometric approximation to the second-order perturbed energies. Chemical Physics Letters 58:4, pages 561-564.
Crossref
Karol Jackowski, William T. Raynes & Andrzej J. Sadlej. (1978) Intermolecular effects on the 1H and 13C magnetic shielding of methane. Chemical Physics Letters 54:1, pages 128-131.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.