Relativistic basis set4d ElementsGaussian functionsDouble zetaTriple zetaQuadruple zetaCorrelating functionsRelativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the actinide elements Ac鈥揕r. The basis sets include SCF exponents for the occupied spinors ...
The use of the basis sets is demonstrated for some atomic and molecular systems. The basis sets are available as an Internet archive and from the Dirac program Web site, http://dirac.chem.sdu.dk. 展开 关键词: Relativistic basis set – 6d elements – Gaussian functions – Double-zeta – ...
Prescriptions are given for constructing contracted basis sets by addition of primitives to the SCF occupied functions. 展开 关键词: Relativistic basis set 4d Elements Gaussian functions Double zeta Triple zeta Quadruple zeta Correlating functions
On the other hand, a general contracted basis set program can handle a segmented set without any loss of efficiency, because the latter set is a special case of the first one. For medium and large size molecules, where the use of integral screening becomes very important to reduce the ...
里面有海量的basis set 挑合适的用。。 zhangguangping Originally posted by mchen10 at 2011-03-01 04:41:53: genecp手动输入 basis set 和 ecp 可以在 emsl basis set exchange找到,选gaussian94格式的下载就行了 里面有海量的basis set 挑合适的用。。 谢谢你的指点,这个对我来说难度有点高。 #P Beck...
the relativistic SDD effective core potential in combination with a triple-zeta basis set was used...
The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk. 展开 关键词: Relativistic basis set 4d Elements Gaussian functions Double zeta Triple zeta Quadruple zeta Correlating functions ...
Segmented all-electron basis set of triple zeta valence quality plus polarization functions for the elements from H to Xe to be used together with the ZORA Hamiltonian is developed. This set was augmented with diffuse functions in order to properly describe electrons distant from the nuclei. At ...
At the DKH level of theory, the B3LYP hybrid functional in conjunction with the TZP-DKH basis set were used to calculate the atomic charges and valence orbital populations of the lanthanide and oxygen atoms, the bond lengths, and the equilibrium dissociation energies of lanthanide monoxides. ...
The contraction was carried out to minimize basis set superposition er...Dyall, K.G. Relativistic double-zeta, triple-zeta, and quadrupole- zeta basis sets for the 5d elements Hf-Hg. Theor. Chem. Acc., 2004, 112(45), 403.Dyall, K. G. Relativistic Double-Zeta, Triple-Zeta, and ...