图4. DCM中Hammett参数与+1/+2 TTFtt氧化还原对电位的关系 光谱数据中明显的电子结构变化得到了含时密度泛函理论（TD-DFT）和完整的有源空间自洽场（CASSCF）计算的支持，进行CASSCF计算以表征系统的二自由基特性，并利用由分布在四个轨道上的四个电子组成的最小 ...

This plugin to Psi4[1] performs variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self consistent field (CASSCF) computations. In principle, because variational ...

It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2. OpenMolcas ...

Goebbert, Daniel J. Hernandez, Heriberto Francisco, Joseph S. and Wenthold, Paul G. 2005. The Binding Energy and Bonding in Dialane. Journal of the American Chemical ...

In order to study such effects computationally we have implemented the Ehrenfest method and approximate gradient and Hessian within a CASSCF formalism. Using this approach, we can study the evolution ...

Get article recommendations from ACS based on references in your Mendeley library. Pair your accounts. Export articles to Mendeley Get article recommendations from ACS based on references in your ...