Duy Quang Dao

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How to optimize Chloroform molecule attached with one electron in the same solvent by IEF-PCM approach?

Hi all, I tried to calculate in Gaussian 09 the solvation enthalpies of electron (e-) in Chloroform solvent (HCCl3) by attached one electron to one HCCl3 molecule, and then calculated in the same...

06 June 2015 1,151 2 View

How can I fix the convergence failure error in gaussian calculation in using PBEPBE set?

Hi all, I tried to run a calculation on Gaussian with the PBEPBE basic set as follow: +++ # PBEPBE/6-31g opt=(calcfc,noeigen) freq scf=(qc,tight,maxcyc=200) +++ It's okay I can optimize the...

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