Bibliography¶

Gonthier:2016:134106: J. F. Gonthier and C.D. Sherrill, J. Chem. Phys. 145, 134106 (2016).
Parrish:2015:051103: R. M. Parrish, J. F. Gonthier, C. Corminboeuf, and C.D. Sherrill, J. Chem. Phys. 143, 051103 (2015).
Parrish:2014:17386: R. M. Parrish and C.D. Sherrill, J. Am. Chem. Soc. 136, 17386 (2014).
Parrish:2014:4417: R. M. Parrish, T. M. Parker, and C.D. Sherrill, J. Chem. Theory Comput. 10, 4417 (2014).
Parrish:2014:044115: R. M. Parrish and C.D. Sherrill, J. Chem. Phys. 141, 044115 (2014).
Jeziorski:1994:1887: B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
Parker:2014:094106: T. M. Parker, L. A. Burns, R. M. Parrish, A. G. Ryno, and C. D. Sherrill, J. Chem. Phys. 140, 094106 (2014).
Hohenstein:2012:WIREs: E. G. Hohenstein and C. D. Sherrill, WIREs Comput. Mol. Sci. 2, 304-326 (2012).
Hohenstein:2010:184111: E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 132, 184111 (2010).
Hohenstein:2011:174107: E. G. Hohenstein, R. M. Parrish, C. D. Sherrill, J. M. Turney, and H. F. Schaefer III, J. Chem. Phys. 135, 174107 (2011).
Hohenstein:2011:2842: E. G. Hohenstein, H. M. Jaeger, E. J. Carrell, G. S. Tschumper, and C. D. Sherrill, J. Chem. Theory Comput. 7, 2842-2851 (2011).
Parrish:2013:174102: R. M. Parrish and C. D. Sherrill, J. Chem. Phys. 139, 174102 (2013).
Hohenstein:2010:014101: E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 014101 (2010).
Hohenstein:2010:104107: E. G. Hohenstein and C. D. Sherrill, J. Chem. Phys. 133, 104107 (2010).
Misquitta:2009:201: A. J. Stone and A. J. Misquitta, Chem. Phys. Lett. 473, 201 (2009).
Papajak:2011:10: E. Papajak and D. G. Truhlar, J. Chem. Theory Comput. 7, 10-18 (2011).

PubChem: E. Bolton, Y. Wang, P. A. Thiessen, S. H. Bryant. PubChem: Integrated Platform of Small Molecules and Biological Activities, Chapter 12 in Annual Reports in Computational Chemistry, Volume 4 (American Chemical Society: Washington, DC, 2008). See https://pubchem.ncbi.nlm.nih.gov/.
Sherrill:1999:CI: C. D. Sherrill and H. F. Schaefer III, Advances in Quantum Chemistry, Vol. 34, edited by P.-O. Löwdin (Academic Press, New York, 1999), pages 143-269.
Hirata:2000:216: S. Hirata and R. J. Bartlett, Chem. Phys. Lett. 321, 216 (2000).
Olsen:2000:7140: J. Olsen, J. Chem. Phys. 113, 7140 (2000).
Peng:1996:49: Peng, Ayala, Schlegel, and Frisch, J. Comput. Chem. 17, 49 (1996).
Bakken:2002:9160: Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
Schlegel:1984:333: Schlegel, Theor. Chim. Acta 66, 333 (1984).
Fischer:1992:9770: Fischer and Almlof, J. Phys. Chem. 96, 9770 (1992).
Schlegel:1987:AIMQC: Schlegel, Ab Initio Methods in Quantum Chemistry, (1987).
Bofill:1994:1: Bofill, J. Comp. Chem. 15, 1-11 (1994).
Piecuch:1999:6103: P. Piecuch, S. A. Kicharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
Handy:1980: N. C. Handy, Chem. Phys. Lett. 74, 280 (1980).
Olsen:1988: J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 89 2185 (1988).
Schirmer:1982: J. Schirmer, Phys. Rev. A 26, 2395 (1982).
Trofimov:2006: A. B. Trofimov, I. L, Krivdina, J. Weller, and J. Schirmer, Chem. Phys. 329, 1 (2006).
Haettig:2002: C. Häaettig and K. Hald, Phys. Chem. Chem. Phys. 4, 2111 (2002).
Saitow:2012: M. Saitow and Y. Mochizuki, Chem. Phys. Lett. X, XX (2012).

Evangelista:2009:4728: F. A. Evangelista, A. C. Simmonett, H. F. Schaefer III, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009).
Evangelista:2006:154113: F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006).
Evangelista:2008:124104: F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008).
Cheng:084114: L. Cheng and J. Gauss, J. Chem. Phys. 135, 084114 (2011).
Verma:2015: P. Verma, W. D. Derricotte, F. A. Evangelista, J. Chem. Theory Comput. DOI: 10.1021/acs.jctc.5b00817 (2015).
Jeziorski:1981:1668: B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
Raghavachari:1989: K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479-483 (1989).
Purvis:1982: G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910-1918 (1982).
Sosa:1989:148: C. Sosa, J. Geersten, G. W. Trucks, R. J. Barlett, and J. A. Franz, Chem. Phys. Lett. 159, 148–154 (1989).
Roos:1980: B. O. Roos, Chem. Phys. 48, 157-173 (1980).
Chaban:1997:88: G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88-95 (1997).
Pulay:1980: P. Pulay, Chem. Phys. Lett. 73, 393-398 (1980).
Malmqvist:1990:RASSCF: P.-A. Malmqvist, A. Rendell, and B. O. Roos, J. Phys. Chem. 94, 5477-5482 (1990).

Evangelista:2010:074107: F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010).
Wennmohs:2008:217: F. Wennmohs and F. Neese, Chem. Phys. 343, 217-230 (2008).
DePrince:2013:293: A. E. DePrince III and C. D. Sherrill, J. Chem. Theory Comput. 9, 293-299 (2013).
DePrince:2013:2687: A. E. DePrince III and C. D. Sherrill, J. Chem. Theory Comput. 9, 2687-2696 (2013).
Curtiss:1991:7221: L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221-7230 (1991).
Pople:1987:5968: J. A. Pople, M. Head-Gordon, and K. J. Raghavachari, Chem. Phys. 87, 5968 (1987).
Crawford:1997:instability: T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys., 107, 10626 (1997).
Sherrill:1998:od: C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
Krylov:2000:vod: A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000).
Kurlancek:2009: W. Kurlancheek and M. Head-Gordon, Mol. Phys. 107, 1223 (2009).
Pedersen:1999:od: T. B. Pedersen, H. Koch, and C. Hattig, J. Chem. Phys. 110, 8318 (1999).

Bozkaya:2011:omp2

U. Bozkaya, J. M. Turney, Y. Yamaguchi, H. F. Schaefer III, and C. D. Sherrill J. Chem. Phys. 135, 104103 (2011).

Bozkaya:2013:omp2grad

U. Bozkaya and C. D. Sherrill J. Chem. Phys. 138, 184103 (2013).

Bozkaya:2011:omp3

U. Bozkaya, J. Chem. Phys. 135, 224103 (2011).

Bozkaya:2013:omp3

E. Soydas and U. Bozkaya, J. Chem. Theory Comput. 9, 1452 (2013).

Bozkaya:2012:odtl

U. Bozkaya and H. F. Schaefer III, J. Chem. Phys. 136, 204114 (2012).

Bozkaya:2013:ocepa

U. Bozkaya and C. D. Sherrill J. Chem. Phys. 139, 054104 (2013).

Bozkaya:2013:omp3grad

U. Bozkaya, J. Chem. Phys. 139, 104116 (2013).

Grimme:2004:1463

Grimme, J. Comp. Chem. 25 1463-1473 (2004).

Grimme:2006:1787

Grimme, J. Comp. Chem. 27, 1787-1799 (2006).

Grimme:2010:154104

S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).

Grimme:2011:1456

S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).

Wu:2002:515

Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).

Hohenberg:1964:136

P. Hohenberg and W. Kohn, Phys. Rev. 136, B864-B871 (1964).

Kohn:1965:A1133

W. Kohn and L.J. Sham, Phys. Rev. 140, A1133-A1138 (1965).

Parr:1989

R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules Oxford University Press, USA, 1989 ISBN:0195357736, 9780195357738

FW:1950

L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29-36 (1950)

Kutzelnigg:1984

W. Kutzelnigg, Int. J. Quantum Chem. 25, 107-129 (1984)

Smith:2016:2197

D. Smith, L. Burns, K. Patkowski, and D. Sherrill, J. Phys. Chem. Lett. 7, 2197-2203 (2016).

Szabo:1982

A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory 1982 ISBN:0486691861

Grimme:2015:054107

S. Grimme, J. Brandenburg, C. Bannwarth, and A. Hansen, J. Chem. Phys. 143, 054107 (2015).

Sure:2013:1672

R. Sure and S. Grimme, J. Comput. Chem. 15, 1672 (2013).

Kallay:2008:144101

M. Kallay and J. Gauss, J. Chem. Phys. 129, 144101 (2008).

Martin:2014:785

J. M. L. Martin, Mol. Phys. 112, 785 (2014).

Cammi:2009:164104

R. Cammi, J. Chem. Phys. 131, 164104 (2009).

Tomasi:2005:2999

J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105, 2999 (2005).

McGibbon:2017:161725

R. T. McGibbon, A. G. Taube, A. G. Donchev, K. Siva, F. Hernáandez, C. Hargus, K. H. Law, J. L. Klepeis, D. E. Shaw J. Chem. Phys. 147, 161725 (2017).

Patkowski:2018:164110

Konrad Patkowski, Piotr S. .Zuchowski, Daniel G. A. Smith J. Chem. Phys. 148, 164110 (2018).

Morell:2005:205

Christophe Morell, André Grand, and Alejandro Toro-Labbé J. Phys. Chem. A 109, 205 (2005).

Martinez-Araya:2015:451

Jorge Ignacio Martínez-Araya J. Math. Chem. 53, 451 (2015).

Hujo:2011:3866

W. Hujo and S. Grimme J. Chem. Theory Comput. 7 3866 (2011).

Chai:2010:6615

J. Chai and M. Head-Gordon Phys. Chem. Chem. Phys. 10 6615 (2008).

Pernal:2009:263201

K. Pernal, R. Podeszwa, K. Patkowski, K. Szalewicz Phys. Rev. Lett. 103 263201 (2009).

Podeszwa:2010:550

R. Podeszwa, K. Pernal, K. Patkowski, K. Szalewicz J. Phys. Chem. Lett. 1 550 (2010).

Schaffer:2012:1235

R. Schäffer and G. Jansen Theor. Chem. Acc. 131, 1235 (2012).

Schaffer:2013:2570

R. Schäffer and G. Jansen Mol. Phys. 111, 2570 (2013).

Laqua:2018:204111

H. Laqua, J. Kussmann and C. Ochsenfeld J. Chem. Phys. 149, 204111 (2018)

Lehtola:2019:1593

S. Lehtola J. Chem. Theory Comput. 15, 1593 (2019), doi: 10.1021/acs.jctc.8b01089.

Lehtola:2019:241102

S. Lehtola J. Chem. Phys. 151, 241102 (2019), doi: 10.1063/1.5139948.

Lehtola:2019:25945

S. Lehtola Int. J. Quantum Chem. 119, e25945 (2019), doi: 10.1002/qua.25945.

Lehtola:2020:012516

S. Lehtola Phys. Rev. A. 101, 012516 (2020), doi: 10.1103/PhysRevA.101.012516.

Lehtola:2020:032504

S. Lehtola Phys. Rev. A. 101, 032504 (2020), doi: 10.1103/PhysRevA.101.032504.

Lehtola:2020:04224

S. Lehtola arXiv 2001:04224.

Olsen:2010:3721

J. M. Olsen, K. Aidas, and J. Kongsted. J. Chem. Theory Comput. 6, 3721-3734 (2010).

Dreuw:2014:82

A. Dreuw and M. Wormit. WIREs Comput. Mol. Sci. 5, 82-95 (2014).

Herbst2020

M. F. Herbst, M. Scheurer, T. Fransson, D. R. Rehn, and A. Dreuw. WIREs Comput. Mol. Sci., (2020) DOI: 10.1002/wcms.1462, Preprint https://adc-connect.org/q/publications

Houck:2019:2278

S. E. Houck and N. J. Mayhall, J. Chem. Theory Comput. 15, 2278-2290 (2019).

Krylov:2001:522

A. I. Krylov, Chem. Phys. Lett. 350, 522-530 (2001).

Nooijen:1995:3629

M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995).

Wang:2016:214108

L.-P. Wang and C. Song, J. Chem. Phys. 144, 214108 (2016).

stratmann:1998

R. Eric Stratmann, G. E. Scuseria, and M. J. Frisch J. Chem. Phys. 109, 8218 (1998), doi: 10.1063/1.477483.

Pedersen1995-du

T. B. Pedersen, A. E. Hansen Chem. Phys. Lett. 246, 1 (1995), doi: 10.1016/0009-2614(95)01036-9.

Lestrange2015-xn

P. J. Lestrange, F. Egidi, X. Li J. Chem. Phys. 143, 234103 (2015), doi: 10.1063/1.4937410.

Rizzo2011-to

Rizzo, S. Coriani, K. Ruud, “Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy”. In Computational Strategies for Spectroscopy, doi: 10.1002/9781118008720.ch2.

Dreuw2005-wp

A. Dreuw, M. Head-Gordon Chem. Rev. 105, 4009 (2005), doi: 10.1021/cr0505627.

Norman2018-tn

Norman, K. Ruud, T. Saue, “Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations”. John Wiley & Sons, 2018

Verstraelen:2016

Verstraelen et al. “Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development”. J. Chem. Theory and Comput. doi: 10.1021/acs.jctc.6b00456.

Hesselmann:2014:094107: A. Hesselmann and T. Korona, J. Chem. Phys. 141, 094107 (2014).
Hylleraas:1930:209: E. Hylleraas Z. Phys. 65, 209 (1930).
Pulay:1986:357: P. Pulay and S. Saebø, Theor. Chim. Acta 69, 357 (1986).
Pinski:2015:034108: P. Pinski, C. Riplinger, E. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015).
Liakos:2015:1525: D. Liakos, M. Sparta, M. Kesharwani, J. Martin, and F. Neese, J. Chem. Theory Comput. 11, 1525 (2015).
Neese:2009:98: F. Neese, F. Wennmohs, and A. Hansen Chem. Phys. 356, 98-109 (2009)
Izsak:2011:144105: R. Izsák and F. Neese J. Chem. Phys. 135, 144105 (2011)
Smith:2018:3504: 10.1021/acs.jctc.8b00286, “PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development”, D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer III, F. A. Evangelista, A. E. DePrince, T. D. Crawford, K. Patkowski, and C. D. Sherrill J. Chem. Theory Comput. 14, 3504-3511 (2018).
Schriber:2021:234107: J. B. Schriber, D. A. Sirianni, D. G. A. Smith, L. A. Burns, D. Sitkoff, D. L. Cheney, C. D. Sherrill J. Chem. Phys. 154, 234107 (2021).
Caldeweyher:2019:154122: “A generally applicable atomic-charge dependent London dispersion correction”, E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, and S. Grimme, J. Chem. Phys. 150, 154122 (2019). https://doi.org/10.1063/1.5090222
Haser:1989:104: M. Haser and R. Ahlrichs, J. Comp. Chem. 10(1), 104 (1989). doi: 10.1002/jcc.540100111
Thompson:2017:144101: T. H. Thompson and C. Ochsenfeld J. Chem. Phys. 147, 144101 (2017). doi: 10.1063/1.4994190
Smith:2020:184108: “PSI4 1.4: Open-source software for high-throughput quantum chemistry”, D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill J. Chem. Phys. 152, 184108 (2020). doi: 10.1063/5.0006002
Waldrop:2021:024103: “Nonapproximated third-order exchange induction energy in symmetry-adapted perturbation theory”, J. M. Waldrop and K. Patkowski J. Chem. Phys. 154, 024103 (2021). doi: 10.1063/1.4994190
Ochsenfeld:1998:1663: C. Ochsenfeld, C. A. White, M. Head-Gordon J. Chem. Phys. 109, 1663 (1998) doi: 10.1063/1.476741