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 ...
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...
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...
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...
请问一下大家，用ORCA的STEOM-DLPNO-CCSD方法计算分子的激发态能量可以计算三重态的能量么，需要加什么...
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 ...
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...
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...