What is the difference between Dmol3 with B3LYP in hybrid mode basis in Material Studio and B3LYP 631g +dp method in Gaussian ? Is there any difference between the two in terms of result and accuracy?
Waseem Ahmad Ansari
Snigdha Mishra Hi
In DFT calculation B3LYP standard hybrid method explores the local exchange, gradient exchange, local correction etc of the molecules on the other hand B3LYP 6-31g + dp a double zeta function explains the core and valence orbital functions with polarization in d or d,p orbitals.
https://gaussian.com/basissets/
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Bobby Solanki
B3LYP is a hybrid functional of DFT where as 6-31g + dp is a basis set
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Zherui Chen
Dmol3 uses numerical basis sets, which are very different from Gaussian.
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