library2.bib

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@Article{Pople1979,
  author       = {Pople, John A. and Raghavachari, Krishnan and Schlegel, H. Bernhard and Binkley, J. Stephen},
  title        = {Derivative studies in Hartree-Fock and M{\o{}}ller-Plesset theories},
  journaltitle = {Int. J. Quantum Chem.},
  date         = {1979},
  volume       = {16},
  number       = {S13},
  pages        = {225--241},
  issn         = {1097-461X},
  doi          = {10.1002/qua.560160825},
  publisher    = {John Wiley \& Sons, Inc.},
}

@Book{szabo1989modern,
  author    = {Szabo, Attila and Ostlund, Neil S.},
  title     = {Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory},
  date      = {1989},
  series    = {Dover Books on Chemistry},
  publisher = {Dover Publications},
  isbn      = {9780486691862},
  url       = {https://books.google.com/books?id=6mV9gYzEkgIC},
  lccn      = {lc96010775},
}

@Article{C1CP21951K,
  author       = {Norman, Patrick},
  title        = {A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties},
  journaltitle = {Phys. Chem. Chem. Phys.},
  date         = {2011},
  volume       = {13},
  issue        = {46},
  pages        = {20519-20535},
  doi          = {10.1039/C1CP21951K},
  abstract     = {The development of electronic response theory in quantum chemistry has been reviewed{,} starting from the early 1970{'}s and reaching the current state-of-the-art. The general theory has been applied to the calculation of a large number of spectroscopic parameters over the years{,} and it has been implemented for the majority of standard electronic structure methods. Two formulations of response theory{,} the Ehrenfest expectation value and the quasi-energy derivative formulation{,} have turned into leading alternatives for the derivation of computationally tractable expressions of response functions{,} and they are here reviewed with an attempt to{,} as far as possible{,} leave out technical details. A set of four steps are identified as common in derivations of response functions{,} and the two formulations are compared along this series of steps. Particular emphasis is given to the situation when the oscillation of the weak external electromagnetic field is in resonance with a transition frequency of the system. The formation of physically sound response functions in resonance regions of the spectrum is discussed in light of the causality condition and the Kramers-Kronig relations{,} and it is achieved in wave function theory by means of the introduction of relaxation parameters in a manner that mimics what one sees in density matrix theory. As a working example{,} equations are illustrated by their application to a two-state model for para-nitroaniline including the ground and the lowest charge-transfer state in the electric dipole approximation.},
  publisher    = {The Royal Society of Chemistry},
}

@Book{mcweeny1989methods,
  author    = {McWeeny, Roy},
  title     = {Methods of Molecular Quantum Mechanics},
  date      = {1989},
  series    = {Theoretical chemistry},
  publisher = {Academic Press},
  isbn      = {9780124865518},
  url       = {https://books.google.com/books?id=qNeeWm6VoCsC},
  lccn      = {89205986},
}

@Book{barron2004molecular,
  author    = {Barron, Laurence D.},
  title     = {Molecular Light Scattering and Optical Activity},
  date      = {2004},
  publisher = {Cambridge University Press},
  isbn      = {9781139453417},
  url       = {https://books.google.com/books?id=rTx7aG18854C},
}

@Article{WCMS:WCMS55,
  author       = {Warnke, Ingolf and Furche, Filipp},
  title        = {Circular dichroism: electronic},
  journaltitle = {WIREs Comput Mol Sci},
  date         = {2012},
  volume       = {2},
  number       = {1},
  pages        = {150--166},
  issn         = {1759-0884},
  doi          = {10.1002/wcms.55},
  publisher    = {John Wiley \& Sons, Inc.},
}

@Article{doi:10.1021/jz400355v,
  author       = {Werling, Keith A. and Hutchison, Geoffrey R. and Lambrecht, Daniel S.},
  title        = {Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions},
  journaltitle = {J. Phys. Chem. Lett.},
  date         = {2013},
  volume       = {4},
  number       = {9},
  pages        = {1365-1370},
  doi          = {10.1021/jz400355v},
  eprint       = {https://doi.org/10.1021/jz400355v},
}

@Article{doi:10.1021/jp412740j,
  author       = {Werling, Keith A. and Griffin, Maryanne and Hutchison, Geoffrey R. and Lambrecht, Daniel S.},
  title        = {Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale},
  journaltitle = {J. Phys. Chem. A},
  date         = {2014},
  volume       = {118},
  number       = {35},
  pages        = {7404-7410},
  doi          = {10.1021/jp412740j},
  eprint       = {https://doi.org/10.1021/jp412740j},
}

@Article{doi:10.1021/acs.jpcb.7b10085,
  author       = {Marvin, Christopher W. and Grimm, Haley M. and Miller, Nathaniel C. and Horne, W. Seth and Hutchison, Geoffrey R.},
  title        = {Interplay among Sequence, Folding Propensity, and Bio-Piezoelectric Response in Short Peptides and Peptoids},
  journaltitle = {J. Phys. Chem. B},
  date         = {2017},
  volume       = {121},
  number       = {44},
  pages        = {10269-10275},
  doi          = {10.1021/acs.jpcb.7b10085},
  eprint       = {https://doi.org/10.1021/acs.jpcb.7b10085},
}

@Article{doi:10.1080/00268978000103541,
  author       = {Bogaard, M. P. and Haines, R.},
  title        = {Raman intensities and cartesian polarizability derivatives},
  journaltitle = {Mol. Phys.},
  date         = {1980},
  volume       = {41},
  number       = {6},
  pages        = {1281-1289},
  doi          = {10.1080/00268978000103541},
  eprint       = {https://doi.org/10.1080/00268978000103541},
  publisher    = {Taylor \& Francis},
}

@Article{Christiansen1998,
  author       = {Christiansen, Ove and J{\o{}}rgensen, Poul and H{\"{a}}ttig, Christof},
  title        = {Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy},
  journaltitle = {Int. J. Quantum Chem.},
  date         = {1998},
  volume       = {68},
  number       = {1},
  pages        = {1--52},
  issn         = {1097-461X},
  doi          = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
  url          = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
  publisher    = {John Wiley \& Sons, Inc.},
}

@Misc{Toulouse2015,
  author = {Julien Toulouse},
  title  = {Introduction to the calculation of molecular properties by response theory},
  date   = {2015},
  pages  = {1--20},
}

@Article{ODDERSHEDE198433,
  author       = {Jens Oddershede and Poul J{\o{}}rgensen and Danny L. Yeager},
  title        = {Polarization propagator methods in atomic and molecular calculations},
  journaltitle = {Computer Physics Reports},
  date         = {1984},
  volume       = {2},
  number       = {2},
  pages        = {33 - 92},
  issn         = {0167-7977},
  doi          = {10.1016/0167-7977(84)90003-0},
  url          = {http://www.sciencedirect.com/science/article/pii/0167797784900030},
}

@Book{jensen2013introduction,
  author    = {Jensen, Frank},
  title     = {Introduction to Computational Chemistry},
  date      = {2013},
  publisher = {Wiley},
  isbn      = {9781118681626},
  url       = {https://books.google.com/books?id=ydXxWigCDXYC},
}

@Misc{Berquist2014,
  author = {Berquist, Eric J. and Langner, Karol M. and O'Boyle, Noel M. and Tenderholt, Adam L.},
  title  = {{Release of cclib version 1.3}},
  date   = {2014-10},
  doi    = {10.5281/zenodo.12496},
}

@Article{Gianinetti1996,
  author       = {Gianinetti, E. and Raimondi, M. and Tornaghi, E.},
  title        = {Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations},
  journaltitle = {Int. J. Quantum Chem.},
  volume       = {60},
  number       = {1},
  pages        = {157-166},
  doi          = {10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO;2-C},
}

@Article{Mulliken1955,
  author       = {Mulliken, Robert S.},
  title        = {Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I},
  journaltitle = {J. Chem. Phys.},
  date         = {1955},
  volume       = {23},
  number       = {10},
  pages        = {1833-1840},
  doi          = {10.1063/1.1740588},
  eprint       = {https://doi.org/10.1063/1.1740588},
}

@Article{Lowdin1950,
  author       = {L{\"{o}}wdin, Per-Olov},
  title        = {On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals},
  journaltitle = {J. Chem. Phys.},
  date         = {1950},
  volume       = {18},
  number       = {3},
  pages        = {365-375},
  doi          = {10.1063/1.1747632},
  eprint       = {https://doi.org/10.1063/1.1747632},
}

@Article{Scheffler2012,
  author       = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias},
  title        = {Random-phase approximation and its applications in computational chemistry and materials science},
  journaltitle = {J. Mater. Sci.},
  date         = {2012-11},
  volume       = {47},
  number       = {21},
  pages        = {7447--7471},
  issn         = {1573-4803},
  doi          = {10.1007/s10853-012-6570-4},
}

@Article{doi:10.1021/cr0505627,
  author       = {Dreuw, Andreas and Head-Gordon, Martin},
  title        = {Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules},
  journaltitle = {Chem. Rev.},
  date         = {2005},
  volume       = {105},
  number       = {11},
  pages        = {4009-4037},
  doi          = {10.1021/cr0505627},
  eprint       = {https://doi.org/10.1021/cr0505627},
}

@Article{doi:10.1021/j100074a008,
  author       = {Darling, Cynthia L. and Schlegel, H. Bernhard},
  title        = {Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions},
  journaltitle = {J. Phys. Chem.},
  date         = {1994},
  volume       = {98},
  number       = {23},
  pages        = {5855-5861},
  doi          = {10.1021/j100074a008},
  eprint       = {https://doi.org/10.1021/j100074a008},
}

@Article{NOBES1987481,
  author       = {Nobes, Ross H. and Pople, John A. and Radom, Leo and Handy, Nicholas C. and Knowles, Peter J.},
  title        = {Slow convergence of the M{\o{}}ller-Plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical},
  journaltitle = {Chem. Phys. Lett.},
  date         = {1987},
  volume       = {138},
  number       = {5},
  pages        = {481 - 485},
  issn         = {0009-2614},
  doi          = {10.1016/0009-2614(87)80545-6},
  url          = {http://www.sciencedirect.com/science/article/pii/0009261487805456},
}

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