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Examination of approximations to hindered internal rotation in the calculation of energy level sums
An examination has been made of the errors involved in various commonly used physical approximations for symmetric hindered rotors that are employed in the calculation of molecular energy level densit...
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Even-tempered atomic orbitals. VII. Theoretical equilibrium geometries and reaction energies for carbon suboxide and other molecules containing carbon, oxygen, and hydrogen
The quality of molecule-optimized even-tempered Gaussian bases is ascertained from calculations of theoretical equilibrium conformations and of reaction energies for the molecules hydrogen, methane, a...

Even-tempered atomic orbitals. VI. Optimal orbital exponents and optimal contractions of Gaussian primitives for hydrogen, carbon, and oxygen in molecules

J. Chem. Phys. 60, 918 (1974); doi:10.1063/1.1681168

Issue Date: 1 February 1974

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Richard D. Bardo and Klaus Ruedenberg
Ames Laboratory—USAEC and Department of Chemisty, Iowa State University, Ames, Iowa 50010
Bases of even-tempered Gaussian primitives are optimized with respect to all parameters in the molecules hydrogen, methane, acetylene, ethylene, ethane, methyl acetylene, water, carbon monoxide, carbon dioxide, formaldehyde, and carbon suboxide. A method is introduced for constructing contracted atomic orbitals from the optimized molecular orbitals of these molecules. Transferability of the optimal even-tempered primitive and contracted bases between molecules is shown. Certain minimization schemes for the even-tempered basis are discussed which greatly reduce the amount of work involved in molecular optimizations. ©1974 American Institute of Physics
History: Received 17 September 1973
Permalink: http://link.aip.org/link/?JCPSA6/60/918/1
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0021-9606 (print)   1089-7690 (online)
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