A relativistic 4-component general-order multi-reference coupled cluster method: Initial implementation and application to HBr

Theoretical Chemistry Accounts

Volumn 118, Issue 2, 2007, Pages 347-356

  Fleig, Timo ^a   Sørensen, Lasse K ^a   Olsen, Jeppe ^b  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

Coupled cluster; Multi reference; Relativistic 4 component; Spectroscopic properties

Indexed keywords

EID: 34547230577     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-007-0265-y     Document Type: Article

References (40)

1. Abrams ML, Sherrill CD (2005) General-order single and multi-reference configuration interaction and coupled- cluster theory: symmetric dissociation of water. Chem Phys Lett 404:284
2. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Cooper DL, Fleig T, Fülscher MP, DẽGraaf C, Hess BA, Karlström G, Lindh R, Malmqvist På, Neogrády P, Olsen J, Roos BO, Sadlej AJ, Schütz M, Schimmelpfennig B, Seijo L, Serrano-Andrés L, Siegbahn PEM, Stålring J, Thorsteinsson T, Veryazov V, Widmark PO (2000) MOLCAS version 5. Lund University, Sweden
3. Barysz M, Sadlej A, Snijders JG (1997) Nonsingular two/one-component relativistic Hamiltonians accurate through arbitrary high order in α. Int J Quantum Chem 65:225
4. Dyall KG (1994) An exact separation of the spin-free and spin-dependent terms of the Dirac-Coulomb-Breit Hamiltonian. J Chem Phys 100:2118
5. Fan P, Hirata S (2006) Active-space coupled-cluster methods through connected quadruple excitations. J Chem Phys 124:104,108
6. Fleig T, Sørensen LK (2006) A relativistic 4-component multi-reference coupled cluster method. Application to the CsLi molecule. In: Münster G, Wolf D, Kremer M (eds) NIC Symposium 2006, vol 32, NIC series. ISBN 3-00-017351-X, pp 91-98
7. 2 molecule revisited. Chem Phys 311:113
8. Fleig T, Olsen J, Marian CM (2001) The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction. J Chem Phys 114:4775
9. Fleig T, Olsen J, Visscher L (2003) The generalized active space concept for the relativistic treatment of electron correlation. II: Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application. J Chem Phys 119:2963
10. 2. J Chem Phys 124:104-106
11. DIRAC04, a relativistic ab initio electronic structure program, release dirac04.0 (2004) written by Jensen HJAa, Saue T, Visscher L with contributions~from Bakken V, Eliav E, Enevoldsen T, Fleig T, Fossgaard O, Helgaker T, Laerdahl J, Larsen CV, Norman P, Olsen J, Pernpointner M, Pedersen JK, Ruud K, Salek P, van Stralen JNP, Thyssen J, Visser O, Winther T
12. Hanrath M (2005) An exponential multireference wave- function ansatz. J Chem Phys 123:084,102
13. Helgaker T, Ruden TA, Jørgensen P, Olsen J, Klopper W (2004) A priori calculation of molecular properties to chemical accuracy. J Phys Org Chem 17:913
14. Heß BA (1985) Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. Phys Rev A 32:756
15. Heß BA (1986) Relativistic electronic-structure calculations employing a two-component no-pair formalism with external field projection operators. Phys Rev A 33:3742
16. Hirata S (2004) Higher-order equation-of-motion coupled-cluster methods. J Chem Phys 121:51
17. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure, IV, constants of diatomic molecules. Van Nostrand Reinhold Company, New York
18. Jensen HJAa, Iliaš M (2006) Two-component relativistic methods based on the quaternion modified dirac equation: from the Douglas-Kroll to the Barysz-Sadlej-Snijders infinite order (to be published)
19. Jeziorski B, Monkhorst HJ (1981) Coupled-cluster method for multideterminantal reference states. Phys Rev A 24:1668
20. Kowalski K, Piecuch P (2004) New classes of non-iterative energy corrections to multi-reference coupled-cluster energies. Mol Phys 102:2425
21. Kállay M, Gauss J (2005) Approximate treatment of higher excitations in coupled-cluster theory. J Chem Phys 123:214,105
22. Kállay M, Surján P (2001) Higher excitations in coupled- cluster theory. J Chem Phys 115:2945
23. Kállay M, Szalay P, Surján P (2002) A general state- selective multireference coupled-cluster algorithm. J Chem Phys 117:980
24. 2 molecule. Chem Phys Lett 344:578
25. Landau A, Eliav E, Kaldor U (1999) Intermediate Hamiltonian Fock-space coupled-cluster method. Chem Phys Lett 313:399
26. Lévy-Leblond JM (1967) Nonrelativistic particles and wave equations. Commun Math Phys 6:286
27. Oliphant N, Adamowicz L (1991) The implementation of the multireference coupled-cluster method based on the single-reference formalism. J Chem Phys 96:3739
28. Oliphant N, Adamowicz L (1991) Multireference coupled-cluster method using a single-reference formalism. J Chem Phys 94:1229
29. Olsen J (2000) The initial implementation and applications of a general active space coupled cluster method. J Chem Phys 113:7140
30. Olsen J, Roos BO, Jørgensen P, Jensen HJAa (1988) Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces. J Chem Phys 89:2185
31. 2, and CO. J Phys Chem 121: 5874
32. Saue T, Jensen HJAa (1999) Quaternion symmetry in relativistic molecular calculations: the Dirac-Hartree-Fock method. J Chem Phys 111:6211
33. Sørensen LK, Fleig T, Olsen J (2006) Implementation of a four-component spin-orbit free multi-reference coupled cluster method with application to CsLi, Chem Phys Lett (in preparation)
34. Styszyński J (2000) Relativistic core-valence correlation effects on molecular properties of the hydrogen halide molecules. Chem Phys Lett 317:351
35. Thyssen J, Jensen HJAa, Fleig T (2006) A four-component relativistic multi-configuration self-consistent-field method for molecules. J Chem Phys (submitted, under revision)
36. Visscher L, Dyall KG, Lee TJ (1995) Kramers-restricted closed-shell CCSD theory. Int J Quantum Chem Quantum Chem Symp 29:411
37. Visscher L, Lee TJ, Dyall KG (1996) Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples. J Chem Phys 105:8769
38. Visscher L, Styszyński J, Nieuwpoort WC (1996) Relativistic and correlation effects on molecular properties. 2. The hydrogen halides HF, HCl, HBr, HI, and HAt. J Chem Phys 105:1987
39. Visscher L, Eliav E, Kaldor U (2001) Formulation and implementation of the relativistic Fock-space coupled- cluster method for molecules. J Chem Phys 115:9720
40. Wolf A, Reiher M, Hess BA (2002) The generalized Douglas-Kroll transformation. J Chem Phys 117:9215