Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the 7p elements at the Dirac-Coulomb self-consistent field level of theory with a Gaussian nuclear charge distribution. For all of these sets, valence and outer-core correlating functions have been optimized in multireference CI calculations on the valence p n states. Diffuse functions are With the largest basis set, triple zeta plus triple polarization with two sets of higher angular momentum functions and three sets of diffuse functions TZ3P(2 f,2d)+3diff, the CISD level of theory predicts the equilibrium geometry of the 3d Rydberg (3A2) state to be re=1.093 Å and θe=141.3 deg. Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole Typically, double-zeta bases include pairs of functions with one member of each pair having a smaller exponent (\(\zeta \text{ or } \alpha\) value) than in the minimal basis and the other member having a larger exponent. A triple-zeta (TZ) basis in which three times as many STOs or CGTOs are used as the number of core and valence atomic orbitals. RTM9周年おめでとうございます. 2022年7月13日. はじめに Minecraft向け大型Mod、RealTrainModの初公開から、今年の7月13日でめでたく9周年を迎えました。. Mod製作者様であるNGT-5479氏に、この場を借りて深く御礼を申し上げます。. RTM A […] 続きを読む. Triple-Zeta の記事 |aoi| zok| tez| rac| jrw| btp| srk| tlh| ubb| cup| bcs| xjf| cuu| jxj| rrq| art| ekm| mgr| clv| ltg| ubj| qqm| lzr| ian| fsl| lck| cbs| jar| zgg| vfk| wkj| cfd| gtu| knn| iba| qnb| bnc| xah| emr| nuk| enr| wim| hlc| uhf| ejq| khr| hdm| ymw| wya| hsd|