露珠 我的是输出文件里显示 Error: SCF iterations not converged in 300 iterations Geometry ...
用dmol中的TS Optimization优化过渡态，之后对优化好的过渡态计算频率，出现SCF iterations not converged ...
Indeed in the next step of a geometry optimization, this moderately converged electronic structure information is reused as initial guess. The SCF iterations of the following geometry steps then usually converge even if the first electronic structure calculation does not. In the case of single-point...
that aids convergence, particularly when there are large fluctuations in the first SCF iterations....
c_bands: 4 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 22.6 negati...
还有一点要注意,根据体系的不同,大多数时候Gaussian默认在SCF计算前期用精度较低的方式算电子积分(SCF一开始会看到Integral accuracy reduced to 1.0D-05 until final iterations.的提示。若强行要求总是这么做可以写varacc关键词),此时SCF=conver=x的设置其实是不起实际作用的,虽然在SCF开始之前显示的收敛限和自己设...
Converged in 87 iterations to an ae energy of -130182.309 eV Identity difference: 4.47E-03 Warning: ion_atom_descreen_psp: negative charge density encountered 2024-08-18· 陕西 回复喜欢 爱知痴知 您好,请问解决了吗 2024-11-06· 四川 回复喜欢 奋力追梦的孩子 老师你好,请问empty...
Turn on dynamic damping of early SCF iterations. NoDamp is the default. However, damping is enabled if SCF=Fermi or SCF=CDIIS is requested. Note that damping and EDIIS do not work well together. NDamp=N Allow dynamic damping for up to N SCF iterations (the default is 10). QC Cal...
// Iterations// ConstructorHartreeFock(Eint*Buffer){// Assign PointerIntMole=Buffer;Mol_pointer=Buffer->Mol_pointer;// Matrix sizeNBF=IntMole->NBF;}// Destructor~HartreeFock(){IntMole=nullptr;Mol_pointer=nullptr;std::cout<<"Cleaning HF Object..."<<endl;}// Functions// Before SCFvoidget...
are raised by vshift hartree energy units for the virtual orbitals. This may help to solve convergence problems when during the SCF iterations charge is sloshing back and forth between different orbitals that are close in energy and all located around the Fermi level. Level shifting is not suppo...