DOI: 10.1063/1.436172. A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

10.1063/1.436172

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab initio effective core potentials (ECP). Valence-electron calculations are reported on the ground states of HF, F2, HCl, LiCl, and Cl2 using ECP’s for F and Cl, and the results are compared to all-electron calculations. Significant discrepancies are found (as much as 20 kcal/mol for De and 0.3 bohr for Re in the case of Cl2) between the two sets of calculations. The original formulation of generating ECP’s can lead to artificial attractive tails in the potential at large values of r which leads to potential energy curves which are too attractive. The procedure of generating ECP’s is modified to remove the long-range attractive tails. Excellent agreement between the valence-electron and all-electron calculations is then obtained.

Bibliography

Hay, P. J., Wadt, W. R., & Kahn, L. R. (1978). A bâi n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure. The Journal of Chemical Physics, 68(7), 3059â3066.

Authors 3

P. Jeffrey Hay (first)
Willard R. Wadt (additional)
Luis R. Kahn (additional)

References 16 Referenced 71

10.1063/1.432900 / J. Chem. Phys. (1976)
10.1063/1.1696113 / J. Chem. Phys. (1965)
{'key': '2024020916375832000_r2a'}
10.1063/1.1674408 / J. Chem. Phys. (1970)
10.1063/1.1676139 / J. Chem. Phys. (1971)
{'key': '2024020916375832000_r4'}
10.1063/1.1679007 / J. Chem. Phys. (1973)
10.1063/1.1678308 / J. Chem. Phys. (1972)
10.1063/1.432180 / J. Chem. Phys. (1976)
{'key': '2024020916375832000_r8'}
10.1016/0009-2614(74)80079-5 / Chem. Phys. Lett. (1974)
{'key': '2024020916375832000_r10', 'first-page': '3342', 'volume': '56', 'year': '1976', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1976)
10.1080/00268977700103151 / Mol. Phys. (1977)
{'key': '2024020916375832000_r12'}
{'key': '2024020916375832000_r13'}
{'key': '2024020916375832000_r14'}

Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 5:38 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:28 p.m.)
Indexed	1 year ago (Aug. 10, 2024, 6:28 p.m.)
Issued	47 years, 4 months ago (April 1, 1978)
Published	47 years, 4 months ago (April 1, 1978)
Published Print	47 years, 4 months ago (April 1, 1978)

Funders 0

None

BibTeX

@article{Hay_1978, title={A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure}, volume={68}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.436172}, DOI={10.1063/1.436172}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hay, P. Jeffrey and Wadt, Willard R. and Kahn, Luis R.}, year={1978}, month=apr, pages={3059–3066} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        8,
        10
      ]
    ],
    "date-time": "2024-08-10T22:28:21Z",
    "timestamp": 1723328901942
  },
  "reference-count": 16,
  "publisher": "AIP Publishing",
  "issue": "7",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1978,
        4,
        1
      ]
    ]
  },
  "abstract": "<jats:p>Recently methods have been developed [L. R. Kahn, P. Baybutt, and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976)] to replace the core electrons of atoms by ab\u2008initio effective core potentials (ECP). Valence-electron calculations are reported on the ground states of HF, F2, HCl, LiCl, and Cl2 using ECP\u2019s for F and Cl, and the results are compared to all-electron calculations. Significant discrepancies are found (as much as 20 kcal/mol for De and 0.3 bohr for Re in the case of Cl2) between the two sets of calculations. The original formulation of generating ECP\u2019s can lead to artificial attractive tails in the potential at large values of r which leads to potential energy curves which are too attractive. The procedure of generating ECP\u2019s is modified to remove the long-range attractive tails. Excellent agreement between the valence-electron and all-electron calculations is then obtained.</jats:p>",
  "DOI": "10.1063/1.436172",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        2,
        27
      ]
    ],
    "date-time": "2003-02-27T22:38:05Z",
    "timestamp": 1046385485000
  },
  "page": "3059-3066",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 71,
  "title": "<i>A</i>\n                  <i>b</i>\u2008<i>i</i>\n                  <i>n</i>\n                  <i>i</i>\n                  <i>t</i>\n                  <i>i</i>\n                  <i>o</i> effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure",
  "prefix": "10.1063",
  "volume": "68",
  "author": [
    {
      "given": "P. Jeffrey",
      "family": "Hay",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545"
        },
        {
          "name": "Metal Sciences Section, Battelle Columbus Laboratories, Columbus, Ohio 43201"
        }
      ]
    },
    {
      "given": "Willard R.",
      "family": "Wadt",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545"
        },
        {
          "name": "Metal Sciences Section, Battelle Columbus Laboratories, Columbus, Ohio 43201"
        }
      ]
    },
    {
      "given": "Luis R.",
      "family": "Kahn",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545"
        },
        {
          "name": "Metal Sciences Section, Battelle Columbus Laboratories, Columbus, Ohio 43201"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020916375832000_r1",
      "doi-asserted-by": "crossref",
      "first-page": "3826",
      "DOI": "10.1063/1.432900",
      "volume": "65",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1293",
      "DOI": "10.1063/1.1696113",
      "volume": "42",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r2a"
    },
    {
      "key": "2024020916375832000_r3",
      "doi-asserted-by": "crossref",
      "first-page": "2823",
      "DOI": "10.1063/1.1674408",
      "volume": "53",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r3a",
      "doi-asserted-by": "crossref",
      "first-page": "716",
      "DOI": "10.1063/1.1676139",
      "volume": "55",
      "year": "1971",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r4"
    },
    {
      "key": "2024020916375832000_r5",
      "doi-asserted-by": "crossref",
      "first-page": "4452",
      "DOI": "10.1063/1.1679007",
      "volume": "58",
      "year": "1973",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r6",
      "doi-asserted-by": "crossref",
      "first-page": "738",
      "DOI": "10.1063/1.1678308",
      "volume": "57",
      "year": "1972",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r7",
      "doi-asserted-by": "crossref",
      "first-page": "5077",
      "DOI": "10.1063/1.432180",
      "volume": "64",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r8"
    },
    {
      "key": "2024020916375832000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "457",
      "DOI": "10.1016/0009-2614(74)80079-5",
      "volume": "28",
      "year": "1974",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024020916375832000_r10",
      "first-page": "3342",
      "volume": "56",
      "year": "1976",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020916375832000_r11",
      "doi-asserted-by": "crossref",
      "first-page": "181",
      "DOI": "10.1080/00268977700103151",
      "volume": "33",
      "year": "1977",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024020916375832000_r12"
    },
    {
      "key": "2024020916375832000_r13"
    },
    {
      "key": "2024020916375832000_r14"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/68/7/3059/18911355/3059_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/68/7/3059/18911355/3059_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T18:28:31Z",
    "timestamp": 1707503311000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/68/7/3059/533091/Ab-initio-effective-core-potentials-for-molecular"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1978,
        4,
        1
      ]
    ]
  },
  "references-count": 16,
  "journal-issue": {
    "issue": "7",
    "published-print": {
      "date-parts": [
        [
          1978,
          4,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.436172",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1978,
        4,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1978,
        4,
        1
      ]
    ]
  }
}