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Volumn 126, Issue 5, 2010, Pages 289-304

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

Author keywords

Atomization energy; Basis set extrapolation; Coupled cluster theory; Explicitly correlated theory; Thermochemistry

Indexed keywords


EID: 77954886766     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0733-7     Document Type: Article
Times cited : (66)

References (193)
  • 1
    • 77954887202 scopus 로고    scopus 로고
    • Molpro Version 2009.1, See, Accessed 4 Feb 2010
    • Molpro Version 2009. 1 (2009) A package of ab initio programs. See http://www. molpro. net. Accessed 4 Feb 2010.
    • (2009) A package of ab initio programs
  • 82
    • 0038390449 scopus 로고    scopus 로고
    • Lynch BJ, Truhlar DG J Phys Chem A 107: 3898.
  • 136
    • 77954887006 scopus 로고    scopus 로고
    • Tew DP, Klopper W (2010) Mol Phys (in press).
  • 137
  • 148
  • 151
    • 23344447037 scopus 로고    scopus 로고
    • Dalton, Release 2. 0. See, Accessed 4 Feb 2010
    • Dalton (2005) A molecular electronic-structure program. Release 2. 0. See http://www. kjemi. uio. no/software/dalton/dalton. html. Accessed 4 Feb 2010.
    • (2005) A molecular electronic-structure program
  • 156
    • 77954888370 scopus 로고    scopus 로고
    • Bachorz RA (2009) Implementation and application of the explicitly correlated coupled-cluster method in Turbomole. Ph. D Thesis, Universität Karlsruhe (TH), Universitätsverlag Karlsruhe.
  • 163
  • 176
    • 3242888386 scopus 로고    scopus 로고
    • MPQC Version 3.0, Sandia National Laboratories, Livermore, CA. Available from, Accessed 4 Feb 2010
    • MPQC Version 3. 0 (2008) A massively parallel quantum chemistry program, Sandia National Laboratories, Livermore, CA. Available from http://www. mpqc. org. Accessed 4 Feb 2010.
    • (2008) A massively parallel quantum chemistry program
  • 181
  • 183
    • 77249090978 scopus 로고    scopus 로고
    • Cfour, (Almlöf J, Taylor PR), Props (Taylor, PR), Abacus (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J), and effective-core-potential routines by Mitin AV and van Wüllen C, For the current version, see, Accessed 4 Feb 2010
    • Cfour (2009) Coupled-cluster techniques for computational chemistry, a quantum-chemical program package, with contributions from the integral packages molecule (Almlöf J, Taylor PR), Props (Taylor, PR), Abacus (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J), and effective-core-potential routines by Mitin AV and van Wüllen C. For the current version, see http://www. cfour. de. Accessed 4 Feb 2010.
    • (2009) Coupled-cluster techniques for computational chemistry, a quantum-chemical program package, with contributions from the integral packages molecule


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.