Hello
I want to start study about different cluster organometalic complexs containing cobalt and iron(2Fe and 2Co atoms) or iron only (4 Fe or 6 Fe atoms) ,please can you tell me What is the appropriate function and basis set in DFT to optimize and calculate selectivity and reactivity of cluster complex containing cobalt and iron simultaneously with phosphine groups?
I have also used Gaussian B3LYP and lanl2dz for second row transition elements quite successfully.
LANL2DZ for the metals and something like 6-31G(d,p) for the rest is the somewhat traditional method.
Alternatively, you can use Def2TZVP or Def2TZVPP for all elements.
Hi,
if you use Gaussian you can use BP86 method with SDD for the metals and 6-31G(d,p) for the rest
Thank you Abdelatif Messaoudi for your answer, pardon do you use Linux?
هل بالامكان التواصل معكم عن طريق الفايبر اخي استاذ عبد اللطيف ان كان لديكم بعض الوقت للأستفسار عن بعض الامور المتعلقة باستخدام لينوكس .. مع وافر الشكر
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