DOI: 10.1063/1.467146. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

10.1063/1.467146

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters—orbital exponents and contraction coefficients—have been determined by minimization of atomic self-consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.

Bibliography

SchÃ¤fer, A., Huber, C., & Ahlrichs, R. (1994). Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. The Journal of Chemical Physics, 100(8), 5829â5835.

Authors 3

Ansgar Schäfer (first)
Christian Huber (additional)
Reinhart Ahlrichs (additional)

References 28 Referenced 8,473

10.1021/cr00074a002 / Chem. Rev. (1986)
10.1021/j100322a003 / J. Phys. Chem. (1988)
10.1063/1.456153 / J. Chem. Phys. (1989)
10.1063/1.464303 / J. Chem. Phys. (1993)
{'key': '2024020612234504400_r2'}
10.1063/1.463096 / J. Chem. Phys. (1992)
10.1063/1.451917 / J. Chem. Phys. (1987)
10.1016/S0065-3276(08)60366-4 / Adv. Quantum Chem. (1991)
10.1063/1.1673095 / J. Chem. Phys. (1970)
10.1063/1.457301 / J. Chem. Phys. (1989)
10.1002/jcc.540070403 / J. Comput. Chem. (1986)
10.1016/0009-2614(89)85118-8 / Chem. Phys. Lett. (1989)
10.1002/jcc.540140805 / J. Comput. Chem. (1993)
{'key': '2024020612234504400_r9'}
{'key': '2024020612234504400_r10'}
10.1016/S0092-640X(74)80016-1 / At. Data Nucl. Data Tables (1974)
{'key': '2024020612234504400_r12'}
10.1063/1.462983 / J. Chem. Phys. (1992)
{'key': '2024020612234504400_r13'}
10.1080/00268977400100711 / Mol Phys. (1974)
10.1021/ja00179a005 / J. Am. Chem. Soc. (1990)
10.1007/BF01113068 / Theor. Chim. Acta (1992)
{'key': '2024020612234504400_r15', 'first-page': '614', 'volume': '141', 'year': '1992', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1992)
10.1063/1.466161 / J. Chem. Phys. (1993)
{'key': '2024020612234504400_r16'}
{'key': '2024020612234504400_r17'}
10.1016/0022-2852(77)90211-9 / J. Mol. Spectrosc. (1977)
10.1016/0009-2614(90)85472-O / Chem. Phys. Lett. (1990)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 8:04 a.m.)
Indexed	8 hours, 36 minutes ago (Aug. 29, 2025, 6:17 a.m.)
Issued	31 years, 4 months ago (April 15, 1994)
Published	31 years, 4 months ago (April 15, 1994)
Published Print	31 years, 4 months ago (April 15, 1994)

Funders 0

None

BibTeX

@article{Sch_fer_1994, title={Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.467146}, DOI={10.1063/1.467146}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schäfer, Ansgar and Huber, Christian and Ahlrichs, Reinhart}, year={1994}, month=apr, pages={5829–5835} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        29
      ]
    ],
    "date-time": "2025-08-29T10:17:19Z",
    "timestamp": 1756462639416
  },
  "reference-count": 28,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1994,
        4,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells. All parameters\u2014orbital exponents and contraction coefficients\u2014have been determined by minimization of atomic self-consistent field ground state energies. Advantages and necessary modifications of TZV basis sets are discussed for simple test calculations of molecular energies and nuclear magnetic resonance (NMR) chemical shieldings in treatments with and without inclusion of electron correlation.</jats:p>",
  "DOI": "10.1063/1.467146",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:32:23Z",
    "timestamp": 1027686743000
  },
  "page": "5829-5835",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 8473,
  "title": "Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr",
  "prefix": "10.1063",
  "volume": "100",
  "author": [
    {
      "given": "Ansgar",
      "family": "Sch\u00e4fer",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie und Elektrochemie, Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Karlsruhe, Kaiserstr. 12, D-76128 Karlsruhe, Germany"
        }
      ]
    },
    {
      "given": "Christian",
      "family": "Huber",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie und Elektrochemie, Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Karlsruhe, Kaiserstr. 12, D-76128 Karlsruhe, Germany"
        }
      ]
    },
    {
      "given": "Reinhart",
      "family": "Ahlrichs",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Institut f\u00fcr Physikalische Chemie und Elektrochemie, Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Karlsruhe, Kaiserstr. 12, D-76128 Karlsruhe, Germany"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020612234504400_r1",
      "doi-asserted-by": "crossref",
      "first-page": "681",
      "DOI": "10.1021/cr00074a002",
      "volume": "86",
      "year": "1986",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2024020612234504400_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "3029",
      "DOI": "10.1021/j100322a003",
      "volume": "92",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020612234504400_r1b",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r1c",
      "doi-asserted-by": "crossref",
      "first-page": "1358",
      "DOI": "10.1063/1.464303",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r2"
    },
    {
      "key": "2024020612234504400_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2571",
      "DOI": "10.1063/1.463096",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r4",
      "doi-asserted-by": "crossref",
      "first-page": "4070",
      "DOI": "10.1063/1.451917",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "301",
      "DOI": "10.1016/S0065-3276(08)60366-4",
      "volume": "22",
      "year": "1991",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024020612234504400_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1033",
      "DOI": "10.1063/1.1673095",
      "volume": "52",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r6",
      "doi-asserted-by": "crossref",
      "first-page": "7305",
      "DOI": "10.1063/1.457301",
      "volume": "91",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r7",
      "doi-asserted-by": "crossref",
      "first-page": "396",
      "DOI": "10.1002/jcc.540070403",
      "volume": "7",
      "year": "1986",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024020612234504400_r8",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1016/0009-2614(89)85118-8",
      "volume": "162",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020612234504400_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "907",
      "DOI": "10.1002/jcc.540140805",
      "volume": "14",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024020612234504400_r9"
    },
    {
      "key": "2024020612234504400_r10"
    },
    {
      "key": "2024020612234504400_r11",
      "doi-asserted-by": "crossref",
      "first-page": "177",
      "DOI": "10.1016/S0092-640X(74)80016-1",
      "volume": "14",
      "year": "1974",
      "journal-title": "At. Data Nucl. Data Tables"
    },
    {
      "key": "2024020612234504400_r12"
    },
    {
      "key": "2024020612234504400_r12a",
      "doi-asserted-by": "crossref",
      "first-page": "3487",
      "DOI": "10.1063/1.462983",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r13"
    },
    {
      "key": "2024020612234504400_r14",
      "doi-asserted-by": "crossref",
      "first-page": "789",
      "DOI": "10.1080/00268977400100711",
      "volume": "27",
      "year": "1974",
      "journal-title": "Mol Phys."
    },
    {
      "key": "2024020612234504400_r14a",
      "doi-asserted-by": "crossref",
      "first-page": "8251",
      "DOI": "10.1021/ja00179a005",
      "volume": "112",
      "year": "1990",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020612234504400_r14b",
      "doi-asserted-by": "crossref",
      "first-page": "455",
      "DOI": "10.1007/BF01113068",
      "volume": "83",
      "year": "1992",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024020612234504400_r15",
      "first-page": "614",
      "volume": "141",
      "year": "1992",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020612234504400_r15a",
      "doi-asserted-by": "crossref",
      "first-page": "3629",
      "DOI": "10.1063/1.466161",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020612234504400_r16"
    },
    {
      "key": "2024020612234504400_r17"
    },
    {
      "key": "2024020612234504400_r18",
      "doi-asserted-by": "crossref",
      "first-page": "206",
      "DOI": "10.1016/0022-2852(77)90211-9",
      "volume": "66",
      "year": "1977",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024020612234504400_r19",
      "doi-asserted-by": "crossref",
      "first-page": "575",
      "DOI": "10.1016/0009-2614(90)85472-O",
      "volume": "167",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/100/8/5829/19212520/5829_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/100/8/5829/19212520/5829_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        6
      ]
    ],
    "date-time": "2024-02-06T13:04:37Z",
    "timestamp": 1707224677000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/100/8/5829/480655/Fully-optimized-contracted-Gaussian-basis-sets-of"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1994,
        4,
        15
      ]
    ]
  },
  "references-count": 28,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          1994,
          4,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.467146",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1994,
        4,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1994,
        4,
        15
      ]
    ]
  }
}