메뉴 건너뛰기




Volumn 132, Issue 15, 2010, Pages

Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems

Author keywords

[No Author keywords available]

Indexed keywords

AUXILIARY BASIS SETS; BASIS FUNCTIONS; COMPLETE BASIS SET LIMIT; COMPUTER CODES; CORRELATION ENERGY; EXCITATION AMPLITUDES; EXTENDED SYSTEMS; FIRST-ORDER; GAUSSIAN TYPE FUNCTION; IDENTITY APPROXIMATION; ONE DIMENSION; PERTURBATION METHOD; SECOND ORDERS; SIZE DEPENDENCE;

EID: 77951674397     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3396079     Document Type: Article
Times cited : (39)

References (50)
  • 1
    • 70349445098 scopus 로고    scopus 로고
    • PPCPFQ 1463-9076, 10.1039/b905812p
    • S. Hirata, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 11, 8397 (2009). 10.1039/b905812p
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 8397
    • Hirata, S.1
  • 2
    • 33847389465 scopus 로고    scopus 로고
    • Coupled-cluster theory in quantum chemistry
    • DOI 10.1103/RevModPhys.79.291
    • R. J. Bartlett and M. Musia, Rev. Mod. Phys. RMPHAT 0034-6861 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
    • (2007) Reviews of Modern Physics , vol.79 , Issue.1 , pp. 291-352
    • Bartlett, R.J.1    Musial, M.2
  • 3
    • 26344476922 scopus 로고
    • PRBMDO 0163-1829, 10.1103/PhysRevB.27.3506
    • S. Suhai, Phys. Rev. B PRBMDO 0163-1829 27, 3506 (1983). 10.1103/PhysRevB.27.3506
    • (1983) Phys. Rev. B , vol.27 , pp. 3506
    • Suhai, S.1
  • 4
    • 3743107459 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.471545
    • J. Sun and R. J. Bartlett, J. Chem. Phys. JCPSA6 0021-9606 104, 8553 (1996). 10.1063/1.471545
    • (1996) J. Chem. Phys. , vol.104 , pp. 8553
    • Sun, J.1    Bartlett, R.J.2
  • 10
    • 70349443116 scopus 로고    scopus 로고
    • PRBMDO 0163-1829, 10.1103/PhysRevB.80.085118
    • S. Hirata and T. Shimazaki, Phys. Rev. B PRBMDO 0163-1829 80, 085118 (2009). 10.1103/PhysRevB.80.085118
    • (2009) Phys. Rev. B , vol.80 , pp. 085118
    • Hirata, S.1    Shimazaki, T.2
  • 11
    • 84980086883 scopus 로고
    • CPMAMV 0010-3640, 10.1002/cpa.3160100201
    • T. Kato, Commun. Pure Appl. Math. CPMAMV 0010-3640 10, 151 (1957). 10.1002/cpa.3160100201
    • (1957) Commun. Pure Appl. Math. , vol.10 , pp. 151
    • Kato, T.1
  • 12
    • 0000600475 scopus 로고
    • TCHAAM 0040-5744, 10.1007/BF00527669
    • W. Kutzelnigg, Theor. Chim. Acta TCHAAM 0040-5744 68, 445 (1985). 10.1007/BF00527669
    • (1985) Theor. Chim. Acta , vol.68 , pp. 445
    • Kutzelnigg, W.1
  • 13
    • 0002809651 scopus 로고
    • CHPLBC 0009-2614, 10.1016/0009-2614(87)80005-2
    • W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. CHPLBC 0009-2614 134, 17 (1987). 10.1016/0009-2614(87)80005-2
    • (1987) Chem. Phys. Lett. , vol.134 , pp. 17
    • Klopper, W.1    Kutzelnigg, W.2
  • 14
    • 0037091216 scopus 로고    scopus 로고
    • Explicitly correlated second-order Møller-Plesset methods with auxiliary basis sets
    • DOI 10.1063/1.1461814
    • W. Klopper and C. C. M. Samson, J. Chem. Phys. JCPSA6 0021-9606 116, 6397 (2002). 10.1063/1.1461814 (Pubitemid 34460115)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.15 , pp. 6397-6410
    • Klopper, W.1    Samson, C.C.M.2
  • 15
    • 0141453130 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1594713
    • F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 119, 4607 (2003). 10.1063/1.1594713
    • (2003) J. Chem. Phys. , vol.119 , pp. 4607
    • Manby, F.R.1
  • 16
    • 0141956332 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1600431
    • S. Ten-no and F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 119, 5358 (2003). 10.1063/1.1600431
    • (2003) J. Chem. Phys. , vol.119 , pp. 5358
    • Ten-No, S.1    Manby, F.R.2
  • 17
    • 3142707293 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1757439
    • S. Ten-no, J. Chem. Phys. JCPSA6 0021-9606 121, 117 (2004). 10.1063/1.1757439
    • (2004) J. Chem. Phys. , vol.121 , pp. 117
    • Ten-No, S.1
  • 18
    • 4444367231 scopus 로고    scopus 로고
    • CHPLBC 0009-2614, 10.1016/j.cplett.2004.07.061
    • E. F. Valeev, Chem. Phys. Lett. CHPLBC 0009-2614 395, 190 (2004). 10.1016/j.cplett.2004.07.061
    • (2004) Chem. Phys. Lett. , vol.395 , pp. 190
    • Valeev, E.F.1
  • 19
    • 5744249665 scopus 로고    scopus 로고
    • CHPLBC 0009-2614, 10.1016/j.cplett.2004.09.041
    • S. Ten-no, Chem. Phys. Lett. CHPLBC 0009-2614 398, 56 (2004). 10.1016/j.cplett.2004.09.041
    • (2004) Chem. Phys. Lett. , vol.398 , pp. 56
    • Ten-No, S.1
  • 20
    • 3242881902 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1759319
    • E. F. Valeev and C. L. Janssen, J. Chem. Phys. JCPSA6 0021-9606 121, 1214 (2004). 10.1063/1.1759319
    • (2004) J. Chem. Phys. , vol.121 , pp. 1214
    • Valeev, E.F.1    Janssen, C.L.2
  • 21
    • 34547647924 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1999632
    • D. P. Tew and W. Klopper, J. Chem. Phys. JCPSA6 0021-9606 123, 074101 (2005). 10.1063/1.1999632
    • (2005) J. Chem. Phys. , vol.123 , pp. 074101
    • Tew, D.P.1    Klopper, W.2
  • 22
    • 33846108369 scopus 로고    scopus 로고
    • New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal
    • DOI 10.1063/1.2403853
    • S. Ten-no, J. Chem. Phys. JCPSA6 0021-9606 126, 014108 (2007). 10.1063/1.2403853 (Pubitemid 46068397)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.1 , pp. 014108
    • Ten-No, S.1
  • 23
    • 34247633618 scopus 로고    scopus 로고
    • General orbital invariant MP2-F12 theory
    • DOI 10.1063/1.2712434
    • H. -J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 126, 164102 (2007). 10.1063/1.2712434 (Pubitemid 46685434)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.16 , pp. 164102
    • Werner, H.-J.1    Adler, T.B.2    Manby, F.R.3
  • 24
    • 42449133459 scopus 로고    scopus 로고
    • Explicitly correlated RMP2 for high-spin open-shell reference states
    • DOI 10.1063/1.2889388
    • G. Knizia and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 128, 154103 (2008). 10.1063/1.2889388 (Pubitemid 351574606)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154103
    • Knizia, G.1    Werner, H.-J.2
  • 26
    • 73649147712 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.3269031
    • J. J. Wilke and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 131, 244116 (2009). 10.1063/1.3269031
    • (2009) J. Chem. Phys. , vol.131 , pp. 244116
    • Wilke, J.J.1    Schaefer Iii, H.F.2
  • 27
    • 36449003616 scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.468266
    • J. Noga and W. Kutzelnigg, J. Chem. Phys. JCPSA6 0021-9606 101, 7738 (1994). 10.1063/1.468266
    • (1994) J. Chem. Phys. , vol.101 , pp. 7738
    • Noga, J.1    Kutzelnigg, W.2
  • 29
    • 57149135964 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.3028546
    • A. Köhn, G. W. Richings, and D. P. Tew, J. Chem. Phys. JCPSA6 0021-9606 129, 201103 (2008). 10.1063/1.3028546
    • (2008) J. Chem. Phys. , vol.129 , pp. 201103
    • Köhn, A.1    Richings, G.W.2    Tew, D.P.3
  • 31
    • 69549083152 scopus 로고    scopus 로고
    • edited by R. A. Wheeler (Elsevier, Amsterdam), 10.1016/S1574-1400(09) 00506-4
    • T. Shiozaki, E. F. Valeev, and S. Hirata, in Annual Reports in Computational Chemistry, edited by, R. A. Wheeler, (Elsevier, Amsterdam, 2009), Vol. 5, pp. 131-148. 10.1016/S1574-1400(09)00506-4
    • (2009) Annual Reports in Computational Chemistry , vol.5 , pp. 131-148
    • Shiozaki, T.1    Valeev, E.F.2    Hirata, S.3
  • 33
    • 36849096810 scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1727605
    • R. T. Pack and W. Beyers Brown, J. Chem. Phys. JCPSA6 0021-9606 45, 556 (1966). 10.1063/1.1727605
    • (1966) J. Chem. Phys. , vol.45 , pp. 556
    • Pack, R.T.1    Beyers Brown, W.2
  • 34
    • 77951678497 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-132-042015 for the definition of the special intermediates and for the geometry of polyethylene
    • See supplementary material at http://dx.doi.org/10.1063/1.3396079 E-JCPSA6-132-042015 for the definition of the special intermediates and for the geometry of polyethylene.
  • 36
    • 43149101630 scopus 로고    scopus 로고
    • Explicitly correlated coupled cluster F12 theory with single and double excitations
    • DOI 10.1063/1.2907741
    • J. Noga, S. Kedžuch, J. Šimunek, and S. Ten-no, J. Chem. Phys. JCPSA6 0021-9606 128, 174103 (2008). 10.1063/1.2907741 (Pubitemid 351644878)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.17 , pp. 174103
    • Noga, J.1    Kedzuch, S.2    Simunek, J.3    Ten-No, S.4
  • 37
    • 3042549570 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.1742904
    • W. Klopper, J. Chem. Phys. JCPSA6 0021-9606 120, 10890 (2004). 10.1063/1.1742904
    • (2004) J. Chem. Phys. , vol.120 , pp. 10890
    • Klopper, W.1
  • 38
    • 69249139123 scopus 로고    scopus 로고
    • CHPLBC 0009-2614, 10.1016/j.cplett.2009.07.108
    • T. Shiozaki, Chem. Phys. Lett. CHPLBC 0009-2614 479, 160 (2009). 10.1016/j.cplett.2009.07.108
    • (2009) Chem. Phys. Lett. , vol.479 , pp. 160
    • Shiozaki, T.1
  • 40
    • 77951686247 scopus 로고    scopus 로고
    • POLYR12, the program for explicitly correlated electron-correlation calculations of molecules and solids
    • T. Shiozaki, POLYR12, the program for explicitly correlated electron-correlation calculations of molecules and solids.
    • Shiozaki, T.1
  • 41
    • 33746614482 scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 42
    • 56349130840 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.3009271
    • K. E. Yousaf and K. A. Peterson, J. Chem. Phys. JCPSA6 0021-9606 129, 184108 (2008). 10.1063/1.3009271
    • (2008) J. Chem. Phys. , vol.129 , pp. 184108
    • Yousaf, K.E.1    Peterson, K.A.2
  • 44
    • 71849092022 scopus 로고    scopus 로고
    • CHPLBC 0009-2614, 10.1016/j.cplett.2009.06.003
    • K. E. Yousaf and K. A. Peterson, Chem. Phys. Lett. CHPLBC 0009-2614 476, 303 (2009). 10.1016/j.cplett.2009.06.003
    • (2009) Chem. Phys. Lett. , vol.476 , pp. 303
    • Yousaf, K.E.1    Peterson, K.A.2
  • 45
    • 5844422302 scopus 로고
    • PRBMDO 0163-1829, 10.1103/PhysRevB.46.6700
    • H. Stoll, Phys. Rev. B PRBMDO 0163-1829 46, 6700 (1992). 10.1103/PhysRevB.46.6700
    • (1992) Phys. Rev. B , vol.46 , pp. 6700
    • Stoll, H.1
  • 47
    • 55849139067 scopus 로고    scopus 로고
    • PRLTAO 0031-9007, 10.1103/PhysRevLett.101.183005
    • A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. PRLTAO 0031-9007 101, 183005 (2008). 10.1103/PhysRevLett.101.183005
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 183005
    • Hermann, A.1    Schwerdtfeger, P.2
  • 48
    • 57149144057 scopus 로고    scopus 로고
    • JCPSA6 0021-9606, 10.1063/1.3021077
    • S. Hirata, J. Chem. Phys. JCPSA6 0021-9606 129, 204104 (2008). 10.1063/1.3021077
    • (2008) J. Chem. Phys. , vol.129 , pp. 204104
    • Hirata, S.1
  • 49
    • 37149036190 scopus 로고    scopus 로고
    • A simple and efficient CCSD(T)-F12 approximation
    • DOI 10.1063/1.2817618
    • T. B. Adler, G. Knizia, and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 127, 221106 (2007). 10.1063/1.2817618 (Pubitemid 350262191)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.22 , pp. 221106
    • Adler, T.B.1    Knizia, G.2    Werner, H.-J.3
  • 50
    • 37249022012 scopus 로고    scopus 로고
    • PPCPFQ 1463-9076, 10.1039/b713938a
    • E. F. Valeev, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 106 (2008). 10.1039/b713938a
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 106
    • Valeev, E.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.