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Azienda News:
- G03 Manual: SCF - University of Arkansas
Changes the maximum number of SCF cycles permitted to N; the default is 64 (or 512 for SCF=DM and SCF=QC) Note that with DIIS turned on, memory requirements increase with increasing maximum number of cycles
- How can I resolve the convergence failure error in Gaussian 09?
G09 16 defaults to SCF=tight for single point calculation, which is equivalent to SCF=conver=8 However, the convergence requirements for the density matrix are a bit too strict at this time
- 解决SCF不收敛问题的方法 - 思想家公社的门口：量子化学·分子模拟·二次元
SCF不收敛怎么办是初学者最最最常问的问题，本文第2节将解决不收敛问题的可行办法进行了汇总，并给出在Gaussian中对应的关键词。 缺乏常识的读者千万不要轻易听信计算化学公社论坛（http: bbs keinsci com）以外的网上其它一些地方（尤其是中文的）的关于解决SCF不收敛的说法，那里面的做法很多都是严重误人子弟，白耽误工夫还不有效解决问题。 如果读者对其中的DIIS、能级移动、阻尼、温度展宽和二次收敛方法的原理感兴趣，可以阅读本文第3节的详细介绍。
- 过渡态优化SCF不收敛 - 量子化学 (Quantum Chemistry) - 计算化学公社
在B3LYP Def2-TZVPP水平下得到的过渡态，用CB3-QB3优化，出现SCF不收敛的问题（L502，Convergence failure）,尝试过SCF (novaracc,noincfock) int=acc2e=12，SCF=vshift=500 ,计算化学公社
- SCF Convergence failure. YQC and its friends - Blogger
NoVarAcc prevents too loose integral accuracy in early cycles of the SCF procedure (which usually speeds up the calculation, but may stab it in the back sometimes, too)
- SCF - RUC. dk
It is usually inferior to SCF=QC and retained for backwards compatibility and as a last resort Available only for RHF closed shell and UHF open shell calculations
- CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09
Assuming you checked the geometry, here are a few general guidelines to follow in cases of SCF convergence difficulties: 1) "SCF=NoVarAcc" This one requests the use of full integral accuracy from the first SCF cycle
- liyuanhe211 Solution_for_Every_Gaussian_Error_Message
However, this may cause SCF fluctuation, in that case, disabling it may solve the problem Adding this keyword will almost never cause a convergent SCF to become divergent, but it will likely cause an increase in the computation time
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