DOI: 10.1016/0301-0104(82)88070-1. MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O

MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O

10.1016/0301-0104(82)88070-1

Crossref journal-article

Elsevier BV

Chemical Physics (78)

Bibliography

Kraemer, W. P., Roos, B. O., & Siegbahn, P. E. M. (1982). MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O. Chemical Physics, 69(3), 305â321.

Authors 3

Wolfgang P. Kraemer (first)
Björn O. Roos (additional)
Per E.M. Siegbahn (additional)

References 44 Referenced 30

10.1063/1.432861 / J. Chem. Phys. by Rosenberg (1976)
10.1063/1.438069 / J. Chem. Phys. by Bartlett (1979)
10.1007/BF00577165 / Theoret. Chim. Acta (Berl.) by Hennig (1978)
10.1016/0022-2852(76)90026-6 / J. Mol. Spectry. by Whitehead (1976)
10.1016/0009-2614(69)80154-5 / Chem. Phys. Letters by Hunt (1969)
10.1002/qua.560130206 / Intern. J. Quantum Chem. by Hatano (1978)
10.1016/0009-2614(74)85027-X / Chem. Phys. Letters by Buenker (1974)
10.1029/JZ071i005p01385 / J. Geophys. Res. by Hunt (1966)
10.1063/1.1712297 / J. Chem. Phys. by DeMoore (1967)
10.1016/0032-0633(72)90191-2 / Planet. Space Sci. by Nicolet (1972)
10.1063/1.1675681 / J. Chem. Phys. by Gangi (1971)
10.1063/1.1679372 / J. Chem. Phys. by Tully (1973)
10.1080/00268977500101221 / Mol. Phys. by Sorbie (1975)
10.1080/00268977600100681 / Mol. Phys. by Sorbie (1976)
10.1063/1.438646 / J. Chem. Phys. by Howard (1979)
10.1063/1.439589 / J. Chem. Phys. by Schinke (1980)
10.1063/1.439948 / J. Chem. Phys. by Wright (1980)
10.1016/0301-0104(81)85112-9 / Chem. Phys. by Redmon (1981)
10.1080/00268978100100491 / Mol. Phys. by Murrell (1981)
{'key': '10.1016/0301-0104(82)88070-1_BIB19', 'first-page': '567', 'volume': '73', 'author': 'Smith', 'year': '1980', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Smith (1980)
10.1080/00268977200102361 / Mol. Phys. by Hoy (1972)
{'key': '10.1016/0301-0104(82)88070-1_BIB20_2', 'author': 'Hennig', 'year': '1978'} by Hennig (1978)
10.1080/00268976800101381 / Mol. Phys. by Watson (1968)
10.1103/RevModPhys.23.90 / Rev. Mod. Phys. by Nielsen (1951)
{'key': '10.1016/0301-0104(82)88070-1_BIB22_2', 'volume': '37/1', 'year': '1959'} (1959)
{'key': '10.1016/0301-0104(82)88070-1_BIB23_1', 'author': 'Mills', 'year': '1972'} by Mills (1972)
{'key': '10.1016/0301-0104(82)88070-1_BIB23_2', 'volume': '1', 'author': 'Mills', 'year': '1974', 'journal-title': 'Theoret. Chem.'} / Theoret. Chem. by Mills (1974)
{'key': '10.1016/0301-0104(82)88070-1_BIB24', 'author': 'Herzberg', 'year': '1966'} by Herzberg (1966)
10.1063/1.1679454 / J. Chem. Phys. by Liu (1973)
10.1063/1.436018 / J. Chem. Phys. by Siegbahn (1978)
10.1063/1.1671200 / J. Chem. Phys. by Huzinaga (1969)
10.1063/1.1696113 / J. Chem. Phys. by Huzinaga (1965)
10.1016/0097-8485(78)87007-7 / Comput. Chem. by Almlöf (1980)
10.1002/qua.560170310 / Intern. J. Quantum Chem. by Roos (1980)
10.1002/qua.560080106 / Intern. J. Quantum Chem. by Langhoff (1974)
10.1063/1.431596 / J. Chem. Phys. by Rosenberg (1975)
{'key': '10.1016/0301-0104(82)88070-1_BIB33', 'first-page': '341', 'volume': 'S5', 'author': 'Meyer', 'year': '1971', 'journal-title': 'Intern. J. Quantum Chem.'} / Intern. J. Quantum Chem. by Meyer (1971)
10.1063/1.440312 / J. Chem. Phys. by Laidig (1980)
10.1016/0009-2614(81)80187-X / Chem. Phys. Letters by Saxe (1981)
P. Hennig and G. Strey, unpublished results.
{'key': '10.1016/0301-0104(82)88070-1_BIB37', 'article-title': 'JANAF Tables of Thermochemical Data', 'year': '1971'} / JANAF Tables of Thermochemical Data (1971)
10.1063/1.431910 / J. Chem. Phys. by Davidson (1976)
10.1139/v75-508 / Can. J. Chem. by Dubinsky (1975)
10.1016/0009-2614(81)85403-6 / Chem. Phys. Letters by Buss (1981)

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 5:07 a.m.)
Deposited	6 years, 3 months ago (May 4, 2019, 9:28 a.m.)
Indexed	2 months, 1 week ago (June 20, 2025, 7:03 p.m.)
Issued	43 years ago (Aug. 1, 1982)
Published	43 years ago (Aug. 1, 1982)
Published Print	43 years ago (Aug. 1, 1982)

Funders 0

None

BibTeX

@article{Kraemer_1982, title={MCSCF and multi-reference CI calculations of the potential energy surface for ground state H2O}, volume={69}, ISSN={0301-0104}, url={http://dx.doi.org/10.1016/0301-0104(82)88070-1}, DOI={10.1016/0301-0104(82)88070-1}, number={3}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Kraemer, Wolfgang P. and Roos, Björn O. and Siegbahn, Per E.M.}, year={1982}, month=aug, pages={305–321} }

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  ],
  "URL": "http://dx.doi.org/10.1016/0301-0104(82)88070-1",
  "relation": {},
  "ISSN": [
    "0301-0104"
  ],
  "subject": [],
  "container-title-short": "Chemical Physics",
  "published": {
    "date-parts": [
      [
        1982,
        8
      ]
    ]
  }
}