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Mezey, Paul G., Haas, Ernst ‐C. (1982) The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d‐orbital problem. The Journal of Chemical Physics, 77 (2) 870-876 doi:10.1063/1.443903

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Reference TypeJournal (article/letter/editorial)
TitleThe propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d‐orbital problem
JournalThe Journal of Chemical Physics
AuthorsMezey, Paul G.Author
Haas, Ernst ‐C.Author
Year1982 (July 15)Volume77
Issue2
PublisherAIP Publishing
DOIdoi:10.1063/1.443903Search in ResearchGate
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Mindat Ref. ID2139290Long-form Identifiermindat:1:5:2139290:0
GUID0
Full ReferenceMezey, Paul G., Haas, Ernst ‐C. (1982) The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d‐orbital problem. The Journal of Chemical Physics, 77 (2) 870-876 doi:10.1063/1.443903
Plain TextMezey, Paul G., Haas, Ernst ‐C. (1982) The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d‐orbital problem. The Journal of Chemical Physics, 77 (2) 870-876 doi:10.1063/1.443903
In(1982, July) The Journal of Chemical Physics Vol. 77 (2) AIP Publishing

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Mezey, Paul G., Hass, Ernst -C. (1983) The propagation of basis-set error and geometry optimization inab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties. Journal of Computational Chemistry, 4 (4). 482-487 doi:10.1002/jcc.540040405
Kappes, U., Schmelcher, P. (1994) Atomic orbital basis set optimization for ab initio calculations of molecules with hydrogen atoms in strong magnetic fields. The Journal of Chemical Physics, 100 (4). 2878-2887 doi:10.1063/1.466430
Ermler, W. C., McLean, A. D. (1980) The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule. The Journal of Chemical Physics, 73 (5) 2297-2303 doi:10.1063/1.440379
Pipek, János, Mezey, Paul G. (1989) A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions. The Journal of Chemical Physics, 90 (9). 4916-4926 doi:10.1063/1.456588
Huber, Hanspeter (1979) Geometry optimization in AB initio calculations. Floating orbital geometry optimization applying the hellmann-feyman force. Chemical Physics Letters, 62. 95-99 doi:10.1016/0009-2614(79)80420-0
Huber, Hanspeter, Vogt, Jürgen (1982) Geometry optimization in ab initio SCF calculations. VII. Proton affinities and ion structures calculated with floating orbital geometry optimization (FOGO). Chemical Physics, 64. 399-411 doi:10.1016/0301-0104(82)80008-6
Kari, Roy E., Mezey, Paul G., Csizmadia, Imre G. (1975) Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients. The Journal of Chemical Physics, 63 (1) 581-585 doi:10.1063/1.431089
Fedorov, Dmitri G. (2025) Polarization and basis set superposition error in interaction energies in the fragment molecular orbital method. The Journal of Chemical Physics, 163 (14). doi:10.1063/5.0294074
Kapur, A., Steer, R. P., Mezey, P. G. (1979) Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. II. H2CS, HFCS, CIFCS, and Cl2CS. The Journal of Chemical Physics, 70 (2) 745 doi:10.1063/1.437504
Ikuta, Shigeru, Saitoh, Toshikazu, Nomura, Okio (1990) Ab initio molecular orbital calculations on HBr−2: Geometry, frequencies, and enthalpy changes. The Journal of Chemical Physics, 93 (4). 2530-2536 doi:10.1063/1.458891
Lindh, R., Liu, B. (1991) Accurate ab initio calculations of the quadrupole moment of acetylene. A combined study of basis set, correlation, and vibrational effects. The Journal of Chemical Physics, 94 (6). 4356-4368 doi:10.1063/1.460623
 
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