DLPNO-CCSD(T)是一种基于局域轨道的近似CCSD(T)方法,其所得相关能与标准CCSD(T)的相关能比值可达99.9%以上,误差可控制在1 kcal/mol。在我们平时的计算中,需要用高精度方法的电子能量时,如果体系较大,无法做标准CCSD(T)计算,可以考虑使用ORCA的DLPNO-CCSD(T)方法。 在J. Chem. Phys. 144, 024109 (2016...
Being convinced of its reliability, the DLPNO-CCSD(T1)/CBS method was also used to estimate the enthalpies of formation for some challenging compounds with conflicting values reported in the literature (glycerol, nitromethane, nitrobenzene, 1-aminoadamantane, piperazine, and others)....
使用程序ORCA5.0.2，使用DLPNO-CCSD(T1)计算过得到相同的结果，采用PBE0的波函数进行初猜，也会得到...
在分子间相互作用问题的理论研究中,CCSD(T)/CBS方法虽然能够为提供精确的计算结果,但是由于其计算量正比于O2N7(O为占据轨道数目,N为基函数数目),在50个原子以上的体系中这种方法的计算非常困难.在2013年Frank Neese研究组提出了基于域的定域化自然轨道(DLPNO)近似[C.Riplinger,Frank Neesea.J.Chem.P... 查看...
In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol1 deviations for relative energies when compared with canonical CCSD(T), with typical...
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...
DLPNO‐CCSD(T)/CBSenthalpy of formationnorbornadiene cycleThe DLPNO〤CSD(T1)/CBS method combined with simple reactions containing small reference species leads to an improvement in the accuracy of theoretically evaluated enthalpies of formation of medium﹕ized polyalicyclic hydrocarbons when compared ...