Q-Chem 2.0: a high-performance ab initio electronic structure program package
Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function‐based methods. A review of the technical features contained within Q‐Chem 2...
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| Published in | Journal of computational chemistry Vol. 21; no. 16; pp. 1532 - 1548 |
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| Main Authors | , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
New York
John Wiley & Sons, Inc
01.12.2000
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| Subjects | |
| Online Access | Get full text |
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| Abstract | Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function‐based methods. A review of the technical features contained within Q‐Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000 |
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| AbstractList | Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules using both density functional theory and wave function‐based methods. A review of the technical features contained within Q‐Chem 2.0 is presented. This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1532–1548, 2000 |
| Author | Ishikawa, Naoto Gwaltney, Steven R. Adams, Terry R. Besley, Nicholas A. Gill, Peter M. W. Head-Gordon, Martin Kong, Jing Oumi, Manabu Warshel, Arieh Daschel, Holger Dombroski, Jeremy P. Lee, Michael S. Ochsenfeld, Christian Rassolov, Vitaly A. Johnson, Benny G. Zhang, Weimin Pople, John A. Hsu, Chao-Ping Florian, Jan Sherrill, David Van Voorhis, Troy Byrd, Edward F. C. Gilbert, Andrew T. B. Adamson, Ross D. Nair, Nikhil Maurice, David R. Baker, Jon Krylov, Anna I. Kedziora, Gary S. White, Christopher A. Korambath, Prakashan P. Lee, Aaron M. Hirata, So Maslen, Paul E. Furlani, Thomas R. Shao, Yihan |
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C. surname: Byrd fullname: Byrd, Edward F. C. organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 26 givenname: Troy surname: Van Voorhis fullname: Van Voorhis, Troy organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 27 givenname: Manabu surname: Oumi fullname: Oumi, Manabu organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 28 givenname: So surname: Hirata fullname: Hirata, So organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 29 givenname: Chao-Ping surname: Hsu fullname: Hsu, Chao-Ping organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 30 givenname: Naoto surname: Ishikawa fullname: Ishikawa, Naoto organization: Department of Chemistry, Tokyo Institute of Technology, Meguro Ku, Tokyo 1528551, Japan – sequence: 31 givenname: Jan surname: Florian fullname: Florian, Jan organization: Department of Chemistry, University of Southern California, Los Angeles, California 90089-1062 – sequence: 32 givenname: Arieh surname: Warshel fullname: Warshel, Arieh organization: Department of Chemistry, University of Southern California, Los Angeles, California 90089-1062 – sequence: 33 givenname: Benny G. surname: Johnson fullname: Johnson, Benny G. organization: Q-Chem Inc, Four Triangle Lane, Suite 160, Export, Pennsylvania 15632 – sequence: 34 givenname: Peter M. W. surname: Gill fullname: Gill, Peter M. W. organization: School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom – sequence: 35 givenname: Martin surname: Head-Gordon fullname: Head-Gordon, Martin email: mhg@cchem.berkeley.edu organization: Department of Chemistry, University of California, Berkeley, Berkeley, California 94720 – sequence: 36 givenname: John A. surname: Pople fullname: Pople, John A. organization: Department of Chemistry, Northwestern University, Evanston, Illinois 60208 |
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| References | See, for example, Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, 1995, p. 47. For an introduction to the CASSCF method, see Roos, B. O. Adv Chem Phys 1987, 69, 399. Florian, J.; Warshel, A. J Phys Chem B 1997, 101, 5583. See, for example, Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol Phys 1993, 80, 1431. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem Phys Lett 1989, 157, 479. Schwegler, E.; Challacombe, M.; Head-Gordon, M. J Chem Phys 1997, 106, 9708. Lee, A. M.; Gill, P. M. W. Chem Phys Lett 1999, 313, 271. Cundari, T. R.; Stevens, W. J. J Chem Phys 1993, 98, 5555. See, for example, Oumi, M.; Maurice, D.; Head-Gordon, M. Spectrochim Acta 1999, 55A, 525. Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910. Becke, A. D. J Chem Phys 1988, 88, 2547. Hirata, S.; Lee, T. J.; Head-Gordon, M. J Chem Phys 1999, 111, 8904. Ochsenfeld, C.; White, C. A.; Head-Gordon, M. J Chem Phys 1998, 109, 1663. Helgaker, T.; Gauss, J.; Jorgensen, P.; Olsen, J. J Chem Phys 1997, 106, 6430. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968. Kutzelnigg, W. Mol Phys 1997, 90, 909. Kucharski, S. A.; Bartlett, R. J. J Chem Phys 1998, 108, 5243; 1998, 108, 9221. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comput Chem 1983, 4, 187. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys 1990, 141, 189. Stanton, J. F.; Gauss, J.; Ishikawa, N.; Head-Gordon, M. J Chem Phys 1995, 103, 4160. Gill, P. M. W.; Lee, A. M.; Nair, N.; Adamson, R. D. J Mol Struct (Theochem) 2000, 506, 303. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 270; ibid 284, ibid 299. Head-Gordon, M.; Lee, M. S.; Maslen, P. E. In Simulation and Theory of Electrostatic Interactions in Solution; Pratt, L. R.; Hummer, G., Eds.; AIP Conference Proceedings 492; AIP: New York, 1999, p. 301. Baker, J. J Comput Chem 1986, 7, 385. White, C. A.; Head-Gordon, M. J Chem Phys 1996, 104, 2620. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989. Head-Gordon, M.; Graña, A. M.; Maurice, D.; White, C. A. J Phys Chem 1998, 99, 14261. Kohn, W.; Becke, A. D.; Parr, R. G. J Phys Chem 1996, 100, 12974. Hirata, S.; Head-Gordon, M. Chem Phys Lett 1999, 314, 291. Head-Gordon, M. Mol Phys 1999, 96, 673. Furlani, T. R.; Kong, J.; Gill, P. M. W. Comput Phys Commun 2000, 128, 170. Helgaker, T.; Taylor, P. R. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995, p. 725. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can J Chem 1992, 70, 612 Møller, C.; Plesset, M. S. Phys Rev 1934, 46, 618. Gwaltney, S. R.; Head-Gordon, M. Chem Phys Lett 2000, 323, 21. Heß, B. A. Ber Bunsenges Phys Chem 1997, 101, 1. Lee, M. S.; Head-Gordon, M. J Chem Phys 1997, 107, 9085. Maslen, P. E.; Lee, M. S.; Head-Gordon, M. Chem Phys Lett 2000, 319, 205. Becke, A. D. J Chem Phys 1993, 98, 5648. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J Chem Phys 1991, 94, 722. Gwaltney, S. R.; Sherrill, C. D.; Head-Gordon, M.; Krylov, A. I., J Chem Phys 2000, 113, 3548. See, for example, Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem Phys 1982, 71, 49 Maurice, D.; Head-Gordon, M. Mol Phys 1999, 96, 1533. Lee, M. S.; Maslen, P. E.; Head-Gordon, M. J Chem Phys 2000, 112, 3592. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347. Lajohn, L. A.; Christiansen, P. A.; Ross, R. B.; Atashroo, T.; Ermler, W. C. J Chem Phys 1987, 87, 2812. See, for example, Hurley, M. M.; Pacios, L. F.; Christiansen, P. A.; Ross, R. B.; Ermler, W. C. J Chem Phys 1986, 84, 6840 For a general introduction to continuum solvation models, see, for example, Tomasi, J.; Persico, M. Chem Rev 1994, 94, 2027. Runge, E.; Gross, E. K. U. Phys Rev Lett 1984, 52, 997. Stanton, J. F.; Bartlett, R. J. J Chem Phys 1993, 98, 7029. Gill, P. M. W. J Phys Chem 1996, 100, 15421. Dirac, P. A. M. Proc R Soc (London) A 1928, 117, 610. Head-Gordon, M.; Rico, R. J.; Oumi, M.; Lee, T. J. Chem Phys Lett 1994, 219, 21. For a general introduction to Hartree-Fock theory, see Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover: New York, 1996. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput Phys Commun 2000, 128, 260. Kedziora, G. S.; Pople, J. A.; Rassolov, V. A.; Ratner, M. A.; Redfern, P. C.; Curtiss, L. A. J Chem Phys 1999, 110, 7123. Baker, J.; Kessi, A.; Delley, B. J Chem Phys 1996, 105, 192. Handy, N. C.; Yamaguchi, Y.; Schaefer, H. F., III J Chem Phys 1986, 84, 4481. See, for example, Stevens, W. J.; Basch, H.; Krauss, M. J Chem Phys 1984, 81, 6026 Dunning, T. H., Jr.; Hay, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977. Krylov, A. I.; Sherrill, C. D.; Byrd, E. F. C.; Head-Gordon, M. J Chem Phys 1998, 109, 10669. Shao, Y.; Head-Gordon, M. Chem Phys Lett 2000, 323, 425. See, for example, Koch, H.; Jorgensen, P. J Chem Phys 1999, 93, 3333. Ochsenfeld, C. Chem Phys Lett 2000, 327, 216. Casida, M. E. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995, p. 155. Kutzelnigg, W.; Ottschofski, E.; Franke, R. J Chem Phys 1995, 102, 1740. Adams, T. R.; Adamson, R. D.; Gill, P. M. W. J Chem Phys 1997, 107, 124. Lee, M. S.; Head-Gordon, M. Comp Chem 2000, 24, 295. Baker, J. J Comput Chem 1997, 18, 1079. Levine, I. N. Quantum Chemistry; Prentice Hall: Englewood Cliffs, NJ, 2000. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J Chem Phys 1998, 109, 7764. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J Phys Chem 1992, 96, 137. See, for example, Ziegler, T. Chem Rev 1991, 91, 651 Pulay, P. J Comput Chem 1982, 3, 556. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007. The full set of correlation-consistent basis sets are available for download at the Pacific Northwest Laboratory web site (http://www.emsl.pnl.gov). Kahn, L. R.; Goddard, W. A., III J Chem Phys 1972, 56, 2685. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1994, 230, 8; 1996, 253, 268. Schafer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571. Sherrill, C. D.; Krylov, A. I.; Byrd, E. F. C.; Head-Gordon, M. J Chem Phys 1998, 109, 4171. Davidson, E. R.; Feller, D. Chem Rev 1986, 86, 681. Lee, M. S.; Head-Gordon, M. Int J Quantum Chem 2000, 76, 169. See, for example, Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. J Phys Chem 1993, 97, 5852. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986. Chemical Applications of Density Functional Methods; Laird, B. B.; Ross, R. B.; Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996. Tozer, D. J.; Handy, N. C. J Chem Phys 1998, 109, 10180. Hirata, S.; Head-Gordon, M. Chem Phys Lett 1999, 302, 375. See, for example, Florian, J.; Sponer, J.; Warshel, A. J Phys Chem B 1999, 103, 884. Simons, J.; Nichols, J. Quantum Mechanics in Chemistry; Oxford: New York, 1997. Lee, A. M.; Gill, P. M. W. Chem Phys Lett 1998, 286, 226. Ochsenfeld, C.; Head-Gordon, M. Chem Phys Lett 1997, 270, 399. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439. Saebo, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213. Adamson, R. D.; Gill, P. M. W.; Pople, J. A. Chem Phys Lett 1998, 284, 6. Rassolov, V. A.; Pople, J. A.; Ratner, M. A.; Windus, T. L. J Chem Phys 1998, 109, 1223 Jensen, F. Introduction to Computational Chemistry; Wiley: New York, 1999. Gill, P. M. W. Adv Quantum Chem 1994, 25, 141. See, for example, Skylaris, C.-K.; Cagliardi, L.; Handy, N. C.; Ioannou, A. G.; Spencer, S.; Willets, A.; Simper, A. M. Chem Phys Lett 1998, 296, 445. Gilbert, A. T. B.; Gill, P. M. W. Chem Phys Lett 1999, 312, 511. Maurice, D.; Head-Gordon, M. J Phys Chem 1996, 100, 6131. Gilbert, A. T. B.; Lee, A. M.; Gill, P. M. W. Mol Struct (Theochem) 2000, 500, 363. 1997; 270 1989; 157 1983; 4 1986 1987; 84 87 1991; 94 1994; 25 1996; 100 1928; 117 1992; 97 1996; 104 1994; 219 1990; 141 1991 1996; 91 1977 1994; V 1992; 96 1996; 105 1997; 90 1984; 52 1997; 106 1997; 107 1987; 87 1986; 84 1986; 7 2000 1986; 86 2000; 323 1982 1982; 71 71 2000; 128 2000; 327 1982; 3 1997; 101 1986 1988; 88 1997; 18 1999; 492 1993; 80 1999; 96 1999; 93 1998; 286 1972; 56 1998; 99 1989 1998; 284 2000; 319 2000; 113 2000; 24 1934; 46 1993; 44 1994; 230 1982; 76 1997 1996 1995 1994 1999; 103 1985; 82 1984 1992 1993; 81 70 98 2000; 112 1985; 83 1999; 302 1998; 296 1999 2000; 506 1993; 14 1987; 69 1999; 55A 2000; 500 2000; 76 1993; 98 1993; 97 1989; 90 1998; 108 1999; 110 1998; 109 1995; 102 1999; 312 1995; 103 1999; 111 1999; 313 1994; 94 1999; 314 |
| References_xml | – volume: 3 start-page: 556 year: 1982 publication-title: J Comput Chem – volume: 492 start-page: 301 year: 1999 – volume: 96 start-page: 137 year: 1992 publication-title: J Phys Chem – year: 1989 – volume: 76 start-page: 169 year: 2000 publication-title: Int J Quantum Chem – volume: 100 start-page: 15421 year: 1996 publication-title: J Phys Chem – volume: 83 start-page: 735 year: 1985 publication-title: J Chem Phys – volume: 98 start-page: 7029 year: 1993 publication-title: J Chem Phys – volume: 25 start-page: 141 year: 1994 publication-title: Adv Quantum Chem – volume: 96 start-page: 673 year: 1999 publication-title: Mol Phys – year: 1986 – volume: V start-page: 65 year: 1994 – volume: 4 start-page: 187 year: 1983 publication-title: J Comput Chem – volume: 112 start-page: 3592 year: 2000 publication-title: J Chem Phys – volume: 46 start-page: 618 year: 1934 publication-title: Phys Rev – volume: 81 70 98 start-page: 6026 612 5555 year: 1984 1992 1993 publication-title: J Chem Phys Can J Chem J Chem Phys – start-page: 155 year: 1995 – volume: 101 start-page: 1 year: 1997 publication-title: Ber Bunsenges Phys Chem – volume: 91 start-page: 651 year: 1991 1996 publication-title: Chem Rev – volume: 157 start-page: 479 year: 1989 publication-title: Chem Phys Lett – volume: 84 start-page: 4481 year: 1986 publication-title: J Chem Phys – volume: 103 start-page: 884 year: 1999 publication-title: J Phys Chem B – volume: 69 start-page: 399 year: 1987 publication-title: Adv Chem Phys – volume: 108 start-page: 4439 year: 1998 publication-title: J Chem Phys – volume: 109 start-page: 7764 year: 1998 publication-title: J Chem Phys – volume: 104 start-page: 2620 year: 1996 publication-title: J Chem Phys – volume: 96 start-page: 1533 year: 1999 publication-title: Mol Phys – volume: 314 start-page: 291 year: 1999 publication-title: Chem Phys Lett – volume: 18 start-page: 1079 year: 1997 publication-title: J Comput Chem – start-page: 47 year: 1995 – volume: 94 start-page: 722 year: 1991 publication-title: J Chem Phys – volume: 108 start-page: 5243 year: 1998 publication-title: J Chem Phys – volume: 52 start-page: 997 year: 1984 publication-title: Phys Rev Lett – volume: 100 start-page: 12974 year: 1996 publication-title: J Phys Chem – volume: 141 start-page: 189 year: 1990 publication-title: Chem Phys – volume: 101 start-page: 5583 year: 1997 publication-title: J Phys Chem B – volume: 82 start-page: 270 year: 1985 publication-title: J Chem Phys – volume: 102 start-page: 1740 year: 1995 publication-title: J Chem Phys – volume: 327 start-page: 216 year: 2000 publication-title: Chem Phys Lett – volume: 99 start-page: 14261 year: 1998 publication-title: J Phys Chem – volume: 109 start-page: 1223 year: 1998 publication-title: J Chem Phys – volume: 323 start-page: 21 year: 2000 publication-title: Chem Phys Lett – volume: 128 start-page: 260 year: 2000 publication-title: Comput Phys Commun – volume: 105 start-page: 192 year: 1996 publication-title: J Chem Phys – volume: 111 start-page: 8904 year: 1999 publication-title: J Chem Phys – volume: 86 start-page: 681 year: 1986 publication-title: Chem Rev – volume: 80 start-page: 1431 year: 1993 publication-title: Mol Phys – volume: 313 start-page: 271 year: 1999 publication-title: Chem Phys Lett – volume: 270 start-page: 399 year: 1997 publication-title: Chem Phys Lett – volume: 106 start-page: 9708 year: 1997 publication-title: J Chem Phys – volume: 117 start-page: 610 year: 1928 publication-title: Proc R Soc (London) A – volume: 98 start-page: 5648 year: 1993 publication-title: J Chem Phys – volume: 109 start-page: 10669 year: 1998 publication-title: J Chem Phys – volume: 109 start-page: 10180 year: 1998 publication-title: J Chem Phys – volume: 55A start-page: 525 year: 1999 publication-title: Spectrochim Acta – volume: 14 start-page: 1347 year: 1993 publication-title: J Comput Chem – volume: 100 start-page: 6131 year: 1996 publication-title: J Phys Chem – volume: 97 start-page: 5852 year: 1993 publication-title: J Phys Chem – volume: 302 start-page: 375 year: 1999 publication-title: Chem Phys Lett – volume: 90 start-page: 909 year: 1997 publication-title: Mol Phys – volume: 44 start-page: 213 year: 1993 publication-title: Annu Rev Phys Chem – volume: 71 71 start-page: 49 51 year: 1982 1982 publication-title: Chem Phys – volume: 284 start-page: 6 year: 1998 publication-title: Chem Phys Lett – year: 1994 – volume: 506 start-page: 303 year: 2000 publication-title: J Mol Struct (Theochem) – volume: 113 start-page: 3548 year: 2000 publication-title: J Chem Phys – year: 1997 – volume: 106 start-page: 6430 year: 1997 publication-title: J Chem Phys – volume: 109 start-page: 4171 year: 1998 publication-title: J Chem Phys – volume: 97 start-page: 2571 year: 1992 publication-title: J Chem Phys – volume: 76 start-page: 1910 year: 1982 publication-title: J Chem Phys – volume: 110 start-page: 7123 year: 1999 publication-title: J Chem Phys – volume: 107 start-page: 9085 year: 1997 publication-title: J Chem Phys – volume: 128 start-page: 170 year: 2000 publication-title: Comput Phys Commun – volume: 230 start-page: 8 year: 1994 publication-title: Chem Phys Lett – volume: 7 start-page: 385 year: 1986 publication-title: J Comput Chem – volume: 88 start-page: 2547 year: 1988 publication-title: J Chem Phys – volume: 107 start-page: 124 year: 1997 publication-title: J Chem Phys – volume: 94 start-page: 2027 year: 1994 publication-title: Chem Rev – volume: 84 87 start-page: 6840 2812 year: 1986 1987 publication-title: J Chem Phys J Chem Phys – volume: 90 start-page: 1007 year: 1989 publication-title: J Chem Phys – year: 2000 – year: 1996 – volume: 500 start-page: 363 year: 2000 publication-title: Mol Struct (Theochem) – volume: 219 start-page: 21 year: 1994 publication-title: Chem Phys Lett – year: 1977 – volume: 109 start-page: 1663 year: 1998 publication-title: J Chem Phys – volume: 88 start-page: 899 year: 1988 publication-title: Chem Rev – volume: 296 start-page: 445 year: 1998 publication-title: Chem Phys Lett – volume: 323 start-page: 425 year: 2000 publication-title: Chem Phys Lett – volume: 286 start-page: 226 year: 1998 publication-title: Chem Phys Lett – volume: 319 start-page: 205 year: 2000 publication-title: Chem Phys Lett – volume: 103 start-page: 4160 year: 1995 publication-title: J Chem Phys – volume: 312 start-page: 511 year: 1999 publication-title: Chem Phys Lett – volume: 56 start-page: 2685 year: 1972 publication-title: J Chem Phys – volume: 24 start-page: 295 year: 2000 publication-title: Comp Chem – volume: 93 start-page: 3333 year: 1999 publication-title: J Chem Phys – start-page: 725 year: 1995 – volume: 87 start-page: 5968 year: 1987 publication-title: J Chem Phys – year: 1999 |
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| Snippet | Q‐Chem 2.0 is a new release of an electronic structure program package, capable of performing first principles calculations on the ground and excited states of... |
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| SubjectTerms | computational chemistry computer program density functional theory electronic structure quantum chemistry |
| Title | Q-Chem 2.0: a high-performance ab initio electronic structure program package |
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