The effect of local approximations on first-order properties from expectation-value coupled cluster theory

Theoretical Chemistry Accounts

Volumn 129, Issue 1, 2011, Pages 15-30

  Korona, Tatiana ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

Dipole moment; Expectation value coupled cluster theory; Local correlation; Molecular properties

Indexed keywords

EID: 79954628176     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0872-x     Document Type: Article

References (96)

1. Bartlett RJ (1989) Coupled-cluster approach to molecular structure and spectra: a step toward predictive quantum chemistry. J Phys Chem 93: 1697.
2. Cizek J (1966) On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods. J Chem Phys 45: 4256.
3. Monkhorst HJ (1977) Calculation of properties with the coupled-cluster method. Int J Quantum Chem Symp 11: 421.
4. Jørgensen P, Helgaker T (1988) Møller-Plesset energy derivatives. J Chem Phys 89: 1560.
5. Helgaker T, Jørgensen P, Handy NC (1989) A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians. Theor Chim Acta 76: 227.
6. Koch H, Jensen HJA, Jørgensen P, Helgaker T, Scuseria GE, Schaefer HF III (1990) Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: theory and applications. J Chem Phys 92: 4924.
7. Kristensen K, Jørgensen P, Thorvaldsen AJ, Helgaker T (2008) Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. J Chem Phys 129: 214103.
8. Christiansen O, Jørgensen P, Hättig C (1998) Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy. Int J Quantum Chem 68: 1.
9. Adamowicz L, Laidig WD, Bartlett RJ (1984) Analytical gradients for the coupled cluster method. Int J Quantum Chem Symp 18: 245.
10. Scheiner AC, Scuseria GE, Rice JE, Lee TJ, Schaefer HF III (1987) Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: theory and application. J Chem Phys 87: 5361.
11. Lee TJ, Rendell AP (1991) Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to cis- and trans-HONO. J Chem Phys 94: 6229.
12. 2. J Chem Phys 94: 442.
13. Gauss J, Stanton JF, Bartlett RJ (1991) Coupled-cluster open-shell analytic gradients: implementation of the direct product decomposition approach in energy gradient calculations. J Chem Phys 95: 2623.
14. Watts JD, Gauss J, Bartlett RJ (1992) Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T), and QCISD(T). Chem Phys Lett 200: 1.
15. Watts JD, Gauss J, Bartlett RJ (1993) Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients. J Chem Phys 98: 8718.
16. Kondo AE, Piecuch P, Paldus J (1995) Orthogonally spin-adapted single-reference coupled-cluster formalism: Linear response calculations of static properties. J Chem Phys 102: 6511.
17. Halkier A, Koch H, Christiansen O, Jørgensen P (1997) First-order one-electron properties in the integral-direct coupled cluster singles and doubles model. J Chem Phys 107: 849.
18. Piecuch P, Paldus J (1997) The convergence of energy expansions for molecules in electrostatic fields: a linear response coupled-cluster study. J Math Chem 21: 51.
19. Gauss J, Stanton JF (2000) Analytic first and second derivatives for the CCSDT-n (n = 1-3) models: a first step towards the efficient calculation of CCSDT properties. Phys Chem Chem Phys 2: 2047.
20. Korona T, Jeziorski B, Moszynski R (2002) Electrostatic interactions between molecules from relaxed one-eletron density matrices of the coupled cluster singles and doubles model. Mol Phys 100: 1723.
21. Gauss J, Stanton JF (2002) Analytic gradient for coupled-cluster singles, doubles, and triples CCSDT model. J Chem Phys 116: 1773.
22. Hald K, Halkier A, Jørgensen P, Coriani S (2002) Orbital nonrelaxed coupled-cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties. J Chem Phys 117: 9983.
23. Hald K, Halkier A, Jørgensen P, Coriani S, Hättig C, Helgaker T (2003) A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients. J Chem Phys 118: 2985.
24. Pal S, Prasad MD, Mukherjee D (1983) Use of a size-consistent energy functional in many electron theory for closed shells. Theor Chim Acta 62: 523.
25. Arponen JS, Bishop RF, Pajanne E (1987) Extended coupled-cluster method. I. Generalized coherent bosonization as a mapping of quantum theory into classical Hamiltonian mechanics. Phys Rev A 36: 2519.
26. Noga J, Urban M (1988) On expectation value calculations of one-electron properties using the coupled cluster wave functions. Theor Chim Acta 73: 291.
27. Bartlett RJ, Noga J (1988) The expectation value coupled-cluster method and analytical energy derivatives. Chem Phys Lett 150: 29.
28. Bartlett RJ, Kucharski SA, Noga J (1989) Alternative coupled-cluster ansätze II. The unitary coupled-cluster method. Chem Phys Lett 155: 133.
29. Jeziorski B, Moszynski R (1993) Explicitly connected expansion for the average value of an observable in the coupled-cluster theory. Int J Quantum Chem 48: 161.
30. Medved M, Urban M, Noga J (1997) CCSD(T) expectation value calculations of first-order properties. Theor Chem Acc 98: 75.
31. 2O and HF complexes. Int J Mol Sci 2: 89.
32. Vaval N, Pal S (2004) Fully relaxed extended coupled cluster approach for molecular properties. Chem Phys Lett 398: 194.
33. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) A fifth-order perturbation comparison of electron correlation theories. Chem Phys Lett 157: 479.
34. Pulay P (1983) Localizability of dynamic electron correlation. Chem Phys Lett 100: 151.
35. Saebø S, Pulay P (1985) Local configuration interaction: an efficient approach for larger molecules. Chem Phys Lett 113: 13.
36. Hampel C, Werner HJ (1996) Local treatment of electron correlation in coupled cluster theory. J Chem Phys 104: 6286.
37. Schütz M, Hetzer G, Werner HJ (1999) Low-order scaling local electron correlation methods. I. Linear scaling local MP2. J Chem Phys 111: 5691.
38. Schütz M, Werner HJ (2000) Local perturbative triples correction (T) with linear cost scaling. Chem Phys Lett 318: 370.
39. Schütz M, Werner HJ (2001) Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD). J Chem Phys 114: 661.
40. Schütz M, Manby FR (2003) Linear scaling local coupled cluster theory with density fitting. Part I. 4-external integrals. Chem Chem Phys 4: 3349.
41. Werner HJ, Manby FR (2006) Explicitly correlated second-order perturbation theory using density fitting and local approximations. J Chem Phys 124: 054114.
42. Adler TB, Werner HJ, Manby FR (2009) Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules. J Chem Phys 130: 054106.
43. Adler TB, Werner HJ (2010) Explicitly correlated local coupled-cluster methods for large molecules. to be published.
44. Werner HJ, Knowles PJ, Lindh R, Manby FR, Schütz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd AW, Mata RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M, Wolf A (2009) Molpro, version 2009. 1, a package of ab initio programs. See http://www. molpro. net.
45. Maslen PE, Head-Gordon M (1998) Noniterative local second order Møller-Plesset theory: convergence with local correlation space. J Chem Phys 109: 7093.
46. Scuseria GE, Ayala PY (1999) Linear scaling coupled cluster and perturbation theories in the atomic orbital basis. J Chem Phys 111: 8330.
47. Lee MS, Maslen PE, Head-Gordon M (2000) Closely approximating second-order Møller-Plesset perturbation theory with a local triatomics in molecules model. J Chem Phys 112: 3592.
48. Maslen PE, Dutoi AD, Lee MS, Shao YH, Head-Gordon M (2005) Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models. Mol Phys 103: 425.
49. Auer AA, Nooijen M (2006) Dynamically screened local correlation method using enveloping localized orbitals. J Chem Phys 125: 024104.
50. Förner W, Ladik J, Otto P, Čίžek J (1985) Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems. Chem Phys 97: 251.
51. Li S, Ma J, Jiang Y (2002) Linear scaling local correlation approach for solving the coupled cluster equations of large systems. J Comput Chem 23: 237.
52. Hughes TF, Flocke N, Bartlett RJ (2008) Natural linear-scaled coupled-cluster theory with local transferable triple excitations: applications to peptides. J Phys Chem A 112: 5994.
53. Li W, Piecuch P, Gour JR, Li S (2009) Local correlation calculations using standard and renormalized coupled-cluster approaches. J Chem Phys 131: 114109.
54. Li W, Piecuch P (2010) Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories. J Phys Chem A 114: 6721.
55. Li W, Piecuch P (2010) Improved design of orbital domains within the cluster-in-molecule local correlation framework: single-environment cluster-in-molecule ansatz and its application to local coupled-cluster approach with singles and doubles. J Phys Chem A 114: 8644.
56. Ziółkowski M, Jansík B, Kjægaard T, Jørgensen P (2010) Linear scaling coupled cluster method with correlation energy based error control. J Chem Phys 133: 014107.
57. Stoll H (1991) The correlation energy of crystalline silicon. Chem Phys Lett 191: 548.
58. Friedrich J, Hanrath M, Dolg M (2007) Fully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds. J Chem Phys 126: 154110.
59. Friedrich J, Hanrath M, Dolg M (2008) Using symmetry in the framework of the incremental scheme: molecular applications. Chem Phys 346: 266.
60. Friedrich J, Dolg M (2008) Implementation and performance of a domain-specific basis set incremental approach for correlation energies: applications to hydrocarbons and a glycine oligomer. J Chem Phys 129: 244105.
61. Flocke N, Bartlett RJ (2004) A natural linear scaling coupled-cluster method. J Chem Phys 121: 10935.
62. Neese F, Hansen A, Liakos DG (2009) Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. J Chem Phys 131: 064103.
63. Neese F, Wennmohs F, Hansen A (2009) Efficient and accurate local approximations to coupled-electron pair approaches: an attempt to revive the pair natural orbital method. J Chem Phys 130: 114108.
64. El Azhary A, Rauhut G, Pulay P, Werner HJ (1998) Analytical energy gradients for local second-order Møller-Plesset perturbation theory. J Chem Phys 108: 5185.
65. Gauss J, Werner HJ (2000) NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach. Phys Chem Chem Phys 2: 2083.
66. Rauhut G, Werner HJ (2001) Analytical energy gradients for local coupled-cluster methods. Phys Chem Chem Phys 3: 4853.
67. Schütz M, Werner HJ, Lindh R, Manby FR (2004) Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations. J Chem Phys 121: 737.
68. Korona T, Pflüger K, Werner HJ (2004) The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities. Phys Chem Chem Phys 6: 2059.
69. Russ NJ, Crawford TD (2004) Local correlation in coupled cluster calculations of molecular response properties. Chem Phys Lett 400: 104.
70. Russ NJ, Crawford TD (2008) Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations. Phys Chem Chem Phys 10: 3345.
71. Friedrich J, Coriani S, Helgaker T, Dolg M (2009) Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. J Chem Phys 131: 154, 102.
72. Korona T, Werner HJ (2003) Local treatment of electron excitations in the EOM-CCSD method. J Chem Phys 118: 3006.
73. Crawford DT, King RA (2002) Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules. Chem Phys Lett 366: 611.
74. Kats D, Korona T, Schütz M (2006) Local CC2 electronic excitation energies for large molecules with density fitting. J Chem Phys 125: 104106.
75. Kats D, Korona T, Schütz M (2007) Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting. J Chem Phys 127: 064107.
76. Kats D, Schütz M (2009) A multistate local coupled cluster CC2 response method based on the Laplace transform. J Chem Phys 131: 124117.
77. Kats D, Schütz M (2010) Local time-dependent coupled cluster response for properties of excited states in large molecules. Z Phys Chem 224: 601.
78. Freundorfer K, Kats D, Schütz TKM (2010) Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties. J Chem Phys 133: 0.
79. Moszynski R, Jeziorski B, Szalewicz K (1994) Many-body theory of exchange effects in intermolecular interactions. Second-quantization approach and comparison with full configuration interaction results. J Chem Phys 100: 1312.
80. Moszynski R, Żuchowski PS, Jeziorski B (2005) Time-independent coupled cluster theory of the polarization propagator. Coll Czech Chem Commun 70: 1109.
81. Korona T, Jeziorski B (2006) One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. J Chem Phys 125: 184109.
82. Paldus J, Jeziorski B (1988) Clifford algebra and unitary group formulations of the many-electron problem. Theor Chim Acta 73: 81.
83. Pipek J, Mezey PG (1989) A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions. J Chem Phys 90: 4916.
84. Pulay P, Saebø S (1986) Orbital-invariant formulation and gradient evaluation in Møller-Plesset perturbation theory. Theor Chim Acta 69: 357.
85. Boughton JW, Pulay P (1993) Comparison of the Boys and Pipek-Mezey localizations and automatic virtual basis selection in the local correlation method. J Comput Chem 14: 736.
86. Monkhorst HJ, Jeziorski B, Harris FE (1981) Recursive scheme for order-by-order many-body perturbation theory. Phys Rev A 23: 1639.
87. Maslen PE, Lee MS, Head-Gordon M (2000) An accurate local model for triple substitutions in fourth order Møller-Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods. Chem Phys Lett 319: 205.
88. Jensen L, Åstrand PO, Osted A, Kongsted J, Mikkelsen KV (2002) Polarizability of molecular clusters as calculated by a dipole interaction model. J Chem Phys 116: 4001.
89. Dunning TH Jr (1989) Basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys 90: 1007.
90. Woon DE, Dunning TH Jr (1993) Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J Chem Phys 98: 1358.
91. Sadlej AJ (1988) Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties. Coll Czech Chem Commun 53: 1995.
92. Krowczynski A, Trzcinska K, Gorecka E, Pociecha D (2008) How simple can a thermotropic mesogenic molecule be? Supramolecular layers through a network of hydrogen bonds. Liquid Crystals 35: 143.
93. Schilf W, Kamieński B, Szady-Chełmieniecka A, Grech E, Makal A, Woźniak K (2007) NMR and X-ray studies of 2, 6-bis(alkylimino)phenol Schiff bases. J Mol Struct 94: 844-845.
94. Hodges MP, Knowles PJ (2004).
95. Paldus J, Cizek J, Jeziorski B (1989) Coupled cluster approach or quadratic configuration interaction? J Chem Phys 90: 4356.
96. Thouless DJ (1960) Stability conditions and nuclear rotations in the Hartree-Fock theory. Nucl Phys 21: 225.