Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation
- Authors:
-
- Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
- Chemical Sciences and Ultrafast X-ray Science Laboratory, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Chemistry, University of California, Davis, California 95616, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1228515
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- The Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 5; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
White, Alec F., Head-Gordon, Martin, and McCurdy, C. William. Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation. United States: N. p., 2015.
Web. doi:10.1063/1.4906940.
White, Alec F., Head-Gordon, Martin, & McCurdy, C. William. Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation. United States. https://doi.org/10.1063/1.4906940
White, Alec F., Head-Gordon, Martin, and McCurdy, C. William. Wed .
"Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation". United States. https://doi.org/10.1063/1.4906940.
@article{osti_1228515,
title = {Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation},
author = {White, Alec F. and Head-Gordon, Martin and McCurdy, C. William},
abstractNote = {},
doi = {10.1063/1.4906940},
journal = {The Journal of Chemical Physics},
number = 5,
volume = 142,
place = {United States},
year = {Wed Feb 04 00:00:00 EST 2015},
month = {Wed Feb 04 00:00:00 EST 2015}
}
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https://doi.org/10.1063/1.4906940
https://doi.org/10.1063/1.4906940
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Cited by: 44 works
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Works referenced in this record:
Continuum orbitals, complex scaling problem, and the extended virial theorem
journal, December 1977
- Brändas, Erkki; Froelich, Piotr
- Physical Review A, Vol. 16, Issue 6
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
journal, July 2014
- Zuev, Dmitry; Jagau, Thomas-C.; Bravaya, Ksenia B.
- The Journal of Chemical Physics, Vol. 141, Issue 2
Intermolecular interactions in nitrogen-containing aromatic systems
journal, February 2012
- Sütay, Berkay; Tekin, Adem; Yurtsever, Mine
- Theoretical Chemistry Accounts, Vol. 131, Issue 2
Complex-basis-function calculations of resolvent matrix elements: Molecular photoionization
journal, May 1980
- McCurdy, C. William; Rescigno, T. N.
- Physical Review A, Vol. 21, Issue 5
Orientation Effect in the Low-Energy Electron Attachment to the Apolar Carbon Tetrafluoride Molecule
journal, November 2012
- Xia, Lei; Zeng, Xian-Jin; Li, Hong-Kai
- Angewandte Chemie, Vol. 125, Issue 3
The calculation of molecular resonances by complex scaling
journal, March 1981
- Morgan, J. D.; Simon, B.
- Journal of Physics B: Atomic and Molecular Physics, Vol. 14, Issue 5
Gaussian-Expansion Methods for Molecular Integrals
journal, November 1966
- Taketa, Hiroshi; Huzinaga, Sigeru; O-ohata, Kiyosi
- Journal of the Physical Society of Japan, Vol. 21, Issue 11
A class of analytic perturbations for one-body Schrödinger Hamiltonians
journal, December 1971
- Aguilar, J.; Combes, J. M.
- Communications in Mathematical Physics, Vol. 22, Issue 4
Spectral properties of many-body Schrödinger operators with dilatation-analytic interactions
journal, December 1971
- Balslev, E.; Combes, J. M.
- Communications in Mathematical Physics, Vol. 22, Issue 4
Low‐energy elastic electron scattering by tetrafluoromethane (CF 4 )
journal, January 1993
- Winstead, Carl; Sun, Qiyan; McKoy, Vincent
- The Journal of Chemical Physics, Vol. 98, Issue 2
Calculation of resonance energies and widths using the complex absorbing potential method
journal, December 1993
- Riss, U. V.; Meyer, H. -D
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 26, Issue 23
An efficient combination of computational techniques for investigating electronic resonance states in molecules
journal, October 2001
- Santra, Robin; Cederbaum, Lorenz S.
- The Journal of Chemical Physics, Vol. 115, Issue 15
Construction of complex STO-NG basis sets by the method of least squares and their applications
journal, July 2014
- Matsuzaki, Rei; Asai, Shigeko; McCurdy, C. William
- Theoretical Chemistry Accounts, Vol. 133, Issue 9
Complex absorbing potentials
journal, June 2004
- Muga, J.; Palao, J.; Navarro, B.
- Physics Reports, Vol. 395, Issue 6
Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument
journal, January 2004
- Ishida, Kazuhiro
- Journal of Computational Chemistry, Vol. 25, Issue 5
Resonances by the exterior-scaling method within the framework of the finite-basis-set approximation
journal, July 1989
- Lipkin, Nurit; Moiseyev, Nimrod; Brändas, Erkki
- Physical Review A, Vol. 40, Issue 2
Reflection-free complex absorbing potential for electronic structure calculations: Feshbach type autoionization resonance of Helium
journal, October 2006
- Sajeev, Y.; Sindelka, Milan; Moiseyev, Nimrod
- Chemical Physics, Vol. 329, Issue 1-3
Cusps, θ trajectories, and the complex virial theorem
journal, April 1981
- Moiseyev, Nimrod; Friedland, Shmuel; Certain, Phillip R.
- The Journal of Chemical Physics, Vol. 74, Issue 8
Resonance properties of complex-rotated hamiltonians
journal, December 1978
- Moiseyev, N.; Certain, P. R.; Weinhold, F.
- Molecular Physics, Vol. 36, Issue 6
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989
- Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 90, Issue 2
A method for two‐electron Gaussian integral and integral derivative evaluation using recurrence relations
journal, November 1988
- Head‐Gordon, Martin; Pople, John A.
- The Journal of Chemical Physics, Vol. 89, Issue 9
Two-electron repulsion integrals over Gaussians functions
journal, December 1991
- Gill, Peter M. W.; Johnson, Benny G.; Pople, John A.
- International Journal of Quantum Chemistry, Vol. 40, Issue 6
Coulombic potential energy integrals and approximations
journal, May 1973
- Whitten, J. L.
- The Journal of Chemical Physics, Vol. 58, Issue 10
Quantum Superposition of Target and Product States in Reactive Electron Scattering from Revealed through Velocity Slice Imaging
journal, August 2013
- Ómarsson, Frímann H.; Szymanska, Ewelina; Mason, Nigel J.
- Physical Review Letters, Vol. 111, Issue 6
Low-energy electron scattering by and
journal, January 2002
- Varella, Márcio T. do N.; Winstead, Carl; McKoy, Vincent
- Physical Review A, Vol. 65, Issue 2
Resonance states by the generalized complex variational method
journal, October 1982
- Moiseyev, Nimrod
- Molecular Physics, Vol. 47, Issue 3
Electron scattering from pyrazine: Elastic differential and integral cross sections
journal, November 2012
- Palihawadana, P.; Sullivan, J. P.; Buckman, S. J.
- The Journal of Chemical Physics, Vol. 137, Issue 20
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Efficient recursive computation of molecular integrals over Cartesian Gaussian functions
journal, April 1986
- Obara, S.; Saika, A.
- The Journal of Chemical Physics, Vol. 84, Issue 7
Low-energy elastic electron interactions with pyrimidine
journal, December 2011
- Palihawadana, Prasanga; Sullivan, James; Brunger, Michael
- Physical Review A, Vol. 84, Issue 6
Application of complex coordinate SCF techniques to a molecular shape resonance: The 2 Π g state of N 2 −
journal, December 1980
- Rescigno, T. N.; Orel, A. E.; McCurdy, C. W.
- The Journal of Chemical Physics, Vol. 73, Issue 12
Photoelectron spectroscopy of pyrazine anion clusters
journal, July 2002
- Song, Jae Kyu; Lee, Nam Ki; Kim, Seong Keun
- The Journal of Chemical Physics, Vol. 117, Issue 4
Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the Πg2 resonance state of N2−
journal, December 2006
- Honigmann, Michael; Buenker, Robert J.; Liebermann, Heinz-Peter
- The Journal of Chemical Physics, Vol. 125, Issue 23
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
journal, February 1994
- Woon, David E.; Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 100, Issue 4
Electron Scattering from Pyridine
journal, April 2014
- Sieradzka, A.; Blanco, F.; Fuss, M. C.
- The Journal of Physical Chemistry A, Vol. 118, Issue 33
Quadratic form techniques and the Balslev-Combes theorem
journal, March 1972
- Simon, Barry
- Communications in Mathematical Physics, Vol. 27, Issue 1
Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e− + F2 → F 2− → F + F− using the complex basis function method
journal, December 2011
- Honigmann, Michael; Buenker, Robert J.; Liebermann, Heinz-Peter
- Journal of Computational Chemistry, Vol. 33, Issue 4
Feshbach resonances in electron–molecule scattering by the complex multiconfiguration SCF and configuration interaction procedures: The 1 Σ + g autoionizing states of H 2
journal, October 1985
- Yabushita, Satoshi; McCurdy, C. William
- The Journal of Chemical Physics, Vol. 83, Issue 7
One- and two-electron integrals over cartesian gaussian functions
journal, February 1978
- McMurchie, Larry E.; Davidson, Ernest R.
- Journal of Computational Physics, Vol. 26, Issue 2
Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling
journal, September 1998
- Moiseyev, N.
- Physics Reports, Vol. 302, Issue 5-6
Electron attachment to the fluoro‐, bromo‐, and iodomethanes studied by means of electron transmission spectroscopy and Xα calculations
journal, February 1992
- Modelli, Alberto; Scagnolari, Francesco; Distefano, Giuseppe
- The Journal of Chemical Physics, Vol. 96, Issue 3
Temporary negative ions and electron affinities of benzene and N ‐heterocyclic molecules: pyridine, pyridazine, pyrimidine, pyrazine, and s ‐triazine
journal, March 1975
- Nenner, I.; Schulz, G. J.
- The Journal of Chemical Physics, Vol. 62, Issue 5
Reflection-free complex absorbing potentials
journal, April 1995
- Riss, U. V.; Meyer, H. -D
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 8
Resonant scattering of slow electrons from benzene and substituted benzene molecules
journal, February 1976
- Mathur, D.; Hasted, J. B.
- Journal of Physics B: Atomic and Molecular Physics, Vol. 9, Issue 3
Resonant Channel Coupling in Electron Scattering by Pyrazine
journal, March 2007
- Winstead, Carl; McKoy, Vincent
- Physical Review Letters, Vol. 98, Issue 11
Reflection-free complex absorbing potential for electronic structure calculations: Feshbach-type autoionization resonances of molecules
journal, July 2007
- Sajeev, Y.; Moiseyev, Nimrod
- The Journal of Chemical Physics, Vol. 127, Issue 3
The definition of molecular resonance curves by the method of exterior complex scaling
journal, April 1979
- Simon, Barry
- Physics Letters A, Vol. 71, Issue 2-3
Gaussian basis sets for highly excited and resonance states of helium
journal, January 2013
- Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan
- The Journal of Chemical Physics, Vol. 138, Issue 2
The method of complex scaling
journal, March 1986
- Br�ndas, Erkki
- International Journal of Quantum Chemistry, Vol. 30, Issue S20
Optical potential stabilisation method for predicting resonance levels
journal, November 1985
- Jolicard, Georges; Austin, Elizabeth J.
- Chemical Physics Letters, Vol. 121, Issue 1-2
Autoionizing states of and using the complex-scaling method
journal, September 1979
- Moiseyev, Nimrod; Corcoran, Chris
- Physical Review A, Vol. 20, Issue 3
Shape resonances in the elastic scattering of slow electrons by pyridine
journal, August 2013
- Barbosa, Alessandra S.; Pastega, Diego F.; Bettega, Márcio H. F.
- Physical Review A, Vol. 88, Issue 2
A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach
journal, December 2013
- Jagau, Thomas-C.; Zuev, Dmitry; Bravaya, Ksenia B.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 2
Compound‐negative‐ion resonance states and threshold‐electron excitation spectra of N ‐heterocyclic molecules: Pyridine, pyridazine, pyrimidine, pyrazine, and sym ‐triazine
journal, March 1973
- Pisanias, M. N.; Christophorou, L. G.; Carter, J. G.
- The Journal of Chemical Physics, Vol. 58, Issue 5
Electron- elastic scattering in the static-exchange approximation
journal, October 1988
- Huo, Winifred M.
- Physical Review A, Vol. 38, Issue 7
Use of Analyticity in the Calculation of Nonrelativistic Scattering Amplitudes
journal, March 1968
- Schlessinger, L.
- Physical Review, Vol. 167, Issue 5
Temporary negative-ion states in pyridine and diazine molecules
journal, September 1976
- Mathur, D.; Hasted, J. B.
- Chemical Physics, Vol. 16, Issue 3
Elastic and inelastic low-energy electron collisions with pyrazine
journal, October 2011
- Mašín, Zdeněk; Gorfinkiel, Jimena D.
- The Journal of Chemical Physics, Vol. 135, Issue 14
Complex multireference configuration interaction calculations employing a coupled diabatic representation for the Πg2 resonance states of N2−
journal, July 2009
- Honigmann, Michael; Buenker, Robert J.; Liebermann, Heinz-Peter
- The Journal of Chemical Physics, Vol. 131, Issue 3
Electron Interactions with CF 4
journal, September 1996
- Christophorou, L. G.; Olthoff, J. K.; Rao, M. V. V. S.
- Journal of Physical and Chemical Reference Data, Vol. 25, Issue 5
Shape and core excited resonances in electron collisions with diazines
journal, November 2012
- Mašín, Zdeněk; Gorfinkiel, Jimena D.
- The Journal of Chemical Physics, Vol. 137, Issue 20
Conversion of bound states to resonances with changing internuclear distance in molecular anions
journal, September 1983
- Lauderdale, Jack G.; McCurdy, C. William; Hazi, Andrew U.
- The Journal of Chemical Physics, Vol. 79, Issue 5
Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics
journal, October 1982
- Reinhardt, W. P.
- Annual Review of Physical Chemistry, Vol. 33, Issue 1
Derivations of universal exact complex absorption potentials by the generalized complex coordinate method
journal, April 1998
- Moiseyev, Nimrod
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 7
A tensor approach to two-electron matrix elements
journal, July 1997
- Adams, Terry R.; Adamson, Ross D.; Gill, Peter M. W.
- The Journal of Chemical Physics, Vol. 107, Issue 1
Applicability of self‐consistent field techniques based on the complex coordinate method to metastable electronic states
journal, October 1980
- McCurdy, C. William; Rescigno, Thomas N.; Davidson, Ernest R.
- The Journal of Chemical Physics, Vol. 73, Issue 7
Complex self-consistent-field and configuration-interaction studies of the lowest resonance state of
journal, January 1983
- McNutt, Joe F.; McCurdy, C. William
- Physical Review A, Vol. 27, Issue 1