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|
@ARTICLE{The2005-ACSA-61-478,
author = {Douglas L. Theobald},
title = {Rapid Calculation of RMSDs Using a Quaternion-Based Characteristic Polynomial},
journal = ACSA,
year = {2005},
volume = {61},
pages = {478-480},
number = {4},
month = jul,
doi = {10.1107/S0108767305015266},
}
@ARTICLE{Liu2010-JCC-31-1561,
author = {Pu Liu and Dimitris K. Agrafiotis and Douglas L. Theobald},
title = {Fast Determination of the Optimal Rotational Matrix for Macromolecular Superpositions},
journal = JCC,
year = {2010},
volume = {31},
pages = {1561-1563},
number = {7},
month = may,
doi = {10.1002/jcc.21439},
}
@ARTICLE{Bes1998-TCA-100-265,
author = {Emili Besal{\'u} and Josep Maria Bofill},
title = {On the Automatic Restricted-Step Rational-Function-Optimization Method},
journal = TCA,
year = {1998},
volume = {100},
pages = {265-274},
number = {5-6},
month = dec,
doi = {10.1007/s002140050387},
}
@ARTICLE{Bec2005-JCP-122-154104,
author = {Axel D. Becke and Erin R. Johnson},
title = {Exchange-hole Dipole Moment and the Dispersion Interaction},
journal = JCP,
year = {2005},
volume = {122},
pages = {154104},
number = {15},
month = apr,
doi = {10.1063/1.1884601},
}
@ARTICLE{Koc2000-JCP-113-508,
author = {Henrik Koch and S{\'a}nchez de Mer{\'a}s, Alfredo},
title = {Size-intensive Decomposition of Orbital Energy Denominators},
journal = JCP,
year = {2000},
volume = {113},
pages = {508},
number = {2},
month = jul,
doi = {10.1063/1.481910},
}
@ARTICLE{Oba1986-JCP-84-3963,
author = {S. Obara and A. Saika},
title = {Efficient Recursive Computation of Molecular Integrals over {C}artesian {G}aussian Functions},
journal = JCP,
year = {1986},
volume = {84},
pages = {3963},
number = {7},
month = apr,
doi = {10.1063/1.450106},
}
@ARTICLE{Bra1997-IJQC-62-557,
author = {Paul Bracken and Rodney J. Bartlett},
title = {Calculation of {G}aussian Integrals Using Symbolic Manipulation},
journal = IJQC,
year = {1997},
volume = {62},
pages = {557-570},
number = {6},
doi = {10.1002/(SICI)1097-461X(1997)62:6<557::AID-QUA1>3.0.CO;2-V},
}
@BOOK{Jensen-1999,
author = {Frank Jensen},
title = {Introduction to Computational Chemistry},
publisher = {John Wiley \& Sons},
year = {1999},
}
@ARTICLE{Tak1966-JPSJ-21-2313,
author = {Hiroshi Taketa and Sigeru Huzinaga and Kiyosi O-ohata},
title = {Gaussian-Expansion Methods for Molecular Integrals},
journal = JPSJ,
year = {1966},
volume = {21},
pages = {2313-2324},
number = {11},
doi = {10.1143/JPSJ.21.2313},
}
@ARTICLE{Iva1996-JPC-100-6342,
author = {Joseph Ivanic and Klaus Ruedenberg},
title = {Rotation Matrices for Real Spherical Harmonics. {D}irect Determination by Recursion},
journal = JPC,
year = {1996},
volume = {100},
pages = {6342-6347},
number = {15},
doi = {10.1021/jp953350u},
}
@ARTICLE{Mae2010-JCTC-6-1538,
author = {Satoshi Maeda and Koichi Ohno and Keiji Morokuma},
title = {Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors},
journal = JCTC,
year = {2010},
volume = {6},
pages = {1538-1545},
number = {5},
doi = {10.1021/ct1000268},
}
@ARTICLE{Mul1959-CACM-2-19,
author = {Mervin E. Muller},
title = {A Note on a Method for Generating Points Uniformly on $N$-Dimensional Spheres},
journal = CACM,
year = {1959},
volume = {2},
pages = {19-20},
number = {4},
doi = {10.1145/377939.377946},
}
@ARTICLE{Box1958-AMS-29-610,
author = {G. E. P. Box and Mervin E. Muller},
title = {A Note on the Generation of Random Normal Deviates},
journal = AMS,
year = {1958},
volume = {29},
pages = {610-611},
number = {2},
doi = {10.1214/aoms/1177706645},
}
@book{purple_book,
address = {Chichester},
author = {Helgaker, T and J{\o}rgensen, P and Olsen, J},
publisher = {John Wiley \& Sons, LTD},
title = {Molecular Electronic Structure Theory},
year = {2000}
}
@book{szabo_ostlund,
address = {New York},
author = {Szabo, Attila and Ostlund, Neil S.},
publisher = {McGraw-Hill},
title = {Modern Quantum Chemistry},
year = {1989}
}
@article{Sei2022-JCTC-18-4164,
author = {Seidl, Christopher and Barca, Giuseppe M. J.},
title = {{Q}-{N}ext: A Fast, Parallel, and Diagonalization-Free Alternative to Direct Inversion of the Iterative Subspace},
journal = JCTC,
year = {2022},
volume = {18},
pages = {4164-4176},
number = {7},
doi = {10.1021/acs.jctc.2c00073},
}
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