本文共 543 字,大约阅读时间需要 1 分钟。
Here I put nontrivial MOLPRO scripts, which I found useful for me and other: the relaxed CCSD one electron density matrix to calculate the CCSD electrostatic energy (other densities, e.g. MP3 density, can be used as well) correlated densities in the MOLDEN format Electron affinities through the electron-excitation program on example of EA-EOM-CCSD. "Excitation energies" with "excitation" from a special very diffuse orbital are minus vertical EAs. Electrostatic, induction, 1-order exchange (S2) and exchange-induction components of SAPT in
转载地址:http://wwuli.baihongyu.com/