dorsal/arxiv
View SchemaComment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
| Authors | Amir Karton, Jan M. L. Martin |
|---|---|
| Categories | |
| ArXiv ID | physics/0509216 |
| URL | https://arxiv.org/abs/physics/0509216 |
| DOI | 10.1007/s00214-005-0028-6 |
| Journal | Theoretical Chemistry Accounts 115, 330-333 (2006) |
Abstract
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.
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"abstract": "We demonstrate that a minor modification of the extrapolation proposed by\nJensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the\nHartree-Fock limit in conjunction with correlation consistent basis sets.\nSpecifically, a two-point extrapolation of the form\n$E_{HF,L}=E_{HF,\\infty}+A(L+1)\\exp(-9\\sqrt{L})$ yields HF limits\n$E_{HF,\\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and\naug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and\naug-cc-pV6Z basis sets.",
"arxiv_id": "physics/0509216",
"authors": [
"Amir Karton",
"Jan M. L. Martin"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1007/s00214-005-0028-6",
"journal_ref": "Theoretical Chemistry Accounts 115, 330-333 (2006)",
"title": "Comment on: \"Estimating the Hartree-Fock limit from finite basis set calculations\" [Jensen F (2005) Theor Chem Acc 113:267]",
"url": "https://arxiv.org/abs/physics/0509216"
},
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