Multi-level scheme for open shell systems (all PNO accuracy levels)DLPNO-STEOM-CCSD for closed ...
Multi-level scheme for open shell systems (all PNO accuracy levels)DLPNO-STEOM-CCSD for closed ...
至此,安装完成,已经可以运行单核版本。例如,水分子的DLPNO-CCSD(T)计算: 代码语言:javascript 代码运行次数:0 运行 AI代码解释 %maxcore6000!DLPNO-CCSD(T)cc-pVTZ cc-pVTZ/C*xyz01O-3.566261.776390.00000H-2.596261.776390.00000H-3.889591.36040-0.81444* 运行命令: orca H2O.inp > H2O.out & ORCA的并行依...
这里的问题在于DLPNO-CCSD(T)是基于QRO做的reference来做高自旋ROHF计算，而不是基于UHF轨道。所以对于...
◦ Iterative solution of the full (T) equations for DLPNO-CCSD(T)◦ Open shell DLPNO-CCSD...
: Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples TobiasRisthaus: Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt: Restricted open shell CIS Masaaki Saitow: Open-shell DLPNO Barbara Sand
根据2024年10月17日版的更新，请问现在对于DLPNO-CCSD(T)为什么推荐def2-TZVPP基组而不是cc-PVTZ了？
CCSD(T) cc-pVTZ tightSCF opt freq noautostart miniprint nopop’应该是：‘优化有机镍配合物时的...
这里的问题在于DLPNO-CCSD(T)是基于QRO做的reference来做高自旋ROHF计算，而不是基于UHF轨道。所以对于...
◦ Iterative solution of the full (T) equations for DLPNO-CCSD(T)◦ Open shell DLPNO-CCSD...