-2 4
报错信息如下：
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7771, after 3.7501
Convergence failure -- run terminated.
Error termination via Lnk1e in /gpfs/soft/g09/g09D/l502.exe at Mon Nov 5 20:12:23 2018.
Job cpu time: 0 days 0 hours 4 minutes 46.1 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1
谢谢大家！
Most likely the spin multiplicity is 2. Obviously the complex [MnCl4]2+ has a ligand field of tetrahedral configuration which leads to a splitting of Mn’s d orbtials: a set of triple degenerate orbtials with lower energies and a set of double degenerate ones lying above. Hence, the five d electrons of Mn fill up the three low-lying orbitals, among which, as a result, two are doubly occupied and one singly occupied. That’s why the spin multiplicity is 2 in stead of 4. 作者Author: 吕安琪 时间: 2018-11-5 21:52
granvia 发表于 2018-11-5 21:24
Most likely the spin multiplicity is 2. Obviously the complex [MnCl4]2+ has a ligand field of tetrah ...
按照同样的方法，自旋多重度改为6时可以正常结束，但是想计算就是 自旋多重度为4时的优化过程
In the same way, when the spin multiplicity is changed to 6, it can be ended normally, but the calculation is to be the optimization process when the spin multiplicity is 4.作者Author: sobereva 时间: 2018-11-6 03:20
配合物体系，自旋多重度不为基态的时候比为基态的时候往往更难SCF收敛。怎么解决仔细看
解决SCF不收敛问题的方法 http://sobereva.com/61
要有耐心