Self---Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian---Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Export

@article{citeulike:1224315, abstract = {Two extended basis sets (termed 5\&\#150;31G and 6\&\#150;31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4\&\#150;31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5\&\#150;31G) or six (6\&\#150;31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energies over the 4\&\#150;31G set. Calculated relative energies and equilibrium geometries do not appear to be altered significantly. \©1972 The American Institute of Physics}, author = {Hehre, W. J. and Ditchfield, R. and Pople, J. A.}, citeulike-article-id = {1224315}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000056000005002257000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/56/2257}, citeulike-linkout-2 = {http://dx.doi.org/10.1063/1.1677527}, doi = {10.1063/1.1677527}, journal = {The Journal of Chemical Physics}, keywords = {ab-initio, basis\_set}, number = {5}, pages = {2257--2261}, posted-at = {2009-02-04 23:18:49}, priority = {2}, publisher = {AIP}, title = {Self---Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian---Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules}, url = {http://dx.doi.org/10.1063/1.1677527}, volume = {56}, year = {1972} }

TY - JOUR ID - citeulike:1224315 L3 - citeulike-article-id:1224315 N2 - Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine. These basis functions are similar to the 4–31G set [J. Chem. Phys. 54, 724 (1971)] in that each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively. Inner shells are represented by a single basis function taken as a sum of five (5–31G) or six (6–31G) Gaussians. Studies with a number of polyatomic molecules indicate a substantial lowering of calculated total energies over the 4–31G set. Calculated relative energies and equilibrium geometries do not appear to be altered significantly. ©1972 The American Institute of Physics IS - 5 JF - The Journal of Chemical Physics EP - 2261 TI - Self---Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian---Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules PB - AIP VL - 56 SP - 2257 KW - ab-initio KW - basis_set AU - Hehre, WJ AU - Ditchfield, R AU - Pople, JA PY - 1972/// UR - http://dx.doi.org/10.1063/1.1677527 ER -