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Tagged with density-functional-theory optimization
3 questions
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Kinetic preconditioning
Publication arXiv:0804.2583 describes a method for doing self-consistent iteration without having to diagonalize the Hamiltonian operator at every step.
IX. PRECONDITIONING
As already mentioned, ...
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Gaussian geometry optimisation: molecule is getting dissociated into sub group?
I was trying to optimise CdSe (Cysteine) molecule using a semi-empirical method in Gaussian 09 (and gaussView) for a preliminary study of quantum dots. But it seems as the number of iterations ...
1
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Choose of basis set [closed]
I am engaged with the syntheses and DFT calculations of coordination complexes. I wonder how can I set up the basis set for carried out using B3LYP method and mixed basis sets of LanL2DZ for Pd and 6-...
