另外，我想请教一下如果要在 STEOM-DLPNO-CCSD/def2-TZVP 水平上计算含有约80~100个非氢原子的有机...
社长曾说eom-ccsd好，但我的分子用高斯从来都是跑不动这个方法的。8月4.2推介了dlpno-steom-ccsd...
计算荧光光谱峰值位置，采用S1优化好的结构为初始坐标 关键词如下 ! STEOM-DLPNO-CCSD tightPNO RIJK ...
TDDFTDLPNO-STEOM-CCSDTADF materials depend on the small energy gap between the lowest excited singlet and triplet state for an efficient reverse intersystem crossing process. Herein, the first excited singlet (S1) and triplet (T1) state and their gap (螖EST) are computed based on TDDFT and...
储存空间不足宁可用双杂化泛函/triple zeta，也不要用STEOM-DLPNO-CCSD/double zeta这个问题可重复吗...
01 搜搜手册，如果能有办法把STEOM-DLPNO-CCSD的自然轨道导出来，可以用Multiwfn绘制激发态和基态的密度...
不过DLPNO-STEOM-CCSD印象中是没法产生激发态密度的，这种情况就只能根据主导的组态结合轨道图形判断了 ...
In the case of hydrated TM ions, IP-EOM closely matches DLPNO-CCSD results, while deviations from DLPNO-CCSD(T) are consistent. For open-shell TM systems, IP-EOM exhibits a blueshift relative to both the DLPNO-CCSD methods, while EA-EOM-CCSD shows better agreement. When comparing STEOM...