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Ahlrichs, R., Keil, F., Lischka, H., Kutzelnigg, W., Staemmler, V. (1975) PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom. The Journal of Chemical Physics, 63 (1) 455-463 doi:10.1063/1.431073

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Reference TypeJournal (article/letter/editorial)
TitlePNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom
JournalThe Journal of Chemical Physics
AuthorsAhlrichs, R.Author
Keil, F.Author
Lischka, H.Author
Kutzelnigg, W.Author
Staemmler, V.Author
Year1975 (July)Volume63
Issue1
PublisherAIP Publishing
DOIdoi:10.1063/1.431073Search in ResearchGate
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Mindat Ref. ID2100183Long-form Identifiermindat:1:5:2100183:1
GUID0
Full ReferenceAhlrichs, R., Keil, F., Lischka, H., Kutzelnigg, W., Staemmler, V. (1975) PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom. The Journal of Chemical Physics, 63 (1) 455-463 doi:10.1063/1.431073
Plain TextAhlrichs, R., Keil, F., Lischka, H., Kutzelnigg, W., Staemmler, V. (1975) PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom. The Journal of Chemical Physics, 63 (1) 455-463 doi:10.1063/1.431073
In(1975, July) The Journal of Chemical Physics Vol. 63 (1) AIP Publishing

See Also

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Ahlrichs, R., Driessler, F., Lischka, H., Staemmler, V., Kutzelnigg, W. (1975) PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom. The Journal of Chemical Physics, 62 (4) 1235-1247 doi:10.1063/1.430638
Ahlrichs, R., Lischka, H., Staemmler, V., Kutzelnigg, W. (1975) PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states. The Journal of Chemical Physics, 62 (4) 1225-1234 doi:10.1063/1.430637
Ahlrichs, R., Lischka, H., Zurawski, B., Kutzelnigg, W. (1975) PNO–CI (pair‐natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6. The Journal of Chemical Physics, 63 (11) 4685-4694 doi:10.1063/1.431254
Ahlrichs, Reinhart, Kutzelnigg, Werner (1968) Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States. The Journal of Chemical Physics, 48 (4) 1819-1832 doi:10.1063/1.1668917
Maganas, Dimitrios, DeBeer, Serena, Neese, Frank (2018) Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry A, 122 (5). 1215-1227 doi:10.1021/acs.jpca.7b10880
Menezes, Filipe, Kats, Daniel, Werner, Hans-Joachim (2016) Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). The Journal of Chemical Physics, 145 (12). 124115pp. doi:10.1063/1.4963019
Kats, Daniel, Werner, Hans-Joachim (2019) Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2). The Journal of Chemical Physics, 150 (21). 214107pp. doi:10.1063/1.5097644
Saitow, Masaaki, Yanai, Takeshi (2020) A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework. The Journal of Chemical Physics, 152 (11). 114111pp. doi:10.1063/1.5142622
Werner, Hans-Joachim, Meyer, Wilfried (1976) PNO-CI and PNO-CEPA studies of electron correlation effects. Molecular Physics, 31. 855-872 doi:10.1080/00268977600100651
Meyer, W., Rosmus, P. (1975) PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides. The Journal of Chemical Physics, 63 (6) 2356-2375 doi:10.1063/1.431665
Riplinger, Christoph, Sandhoefer, Barbara, Hansen, Andreas, Neese, Frank (2013) Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics, 139 (13). 134101pp. doi:10.1063/1.4821834
 
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