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).
- 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).