Nonanalyticity of the optimized effective potential with finite basis sets
نویسندگان
چکیده
The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that: • a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders. Please consult the full DRO policy for further details.
منابع مشابه
Comment on “Nonanalyticity of the optimized effective potential with finite basis sets”
In a recent paper [Phys. Rev. A 85, 052508 (2012)], Gidopoulos and Lathiotakis discuss difficulties in solving the optimized effective potential (OEP) equation in a finite basis. We show that these difficulties are resolved by choosing basis sets that fulfill a balance condition. In particular, the nonanalyticity of the finite-basis OEP equation disappears in basis-set convergence. In connectio...
متن کاملOptimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
The optimized effective potential (OEP) equations are solved in a matrix representation using the orbital products of occupied and virtual orbitals for the representation of both the local potential and the response function. This results in a direct relationship between the matrix elements of local and nonlocal operators for the exchange-correlation potential. The effect of the truncation of t...
متن کاملFull Configuration Interaction wave function as a formal solution to the Optimized Effective Potential and Kohn-Sham models in finite basis sets
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the groundstate full configuration interaction (FCI) wave function in that basis set. Formally, the local potential of this Hamiltonian is the optimized effective potential and the exact Kohn-Sham potential at the same time, because the FCI wave function y...
متن کاملAb initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface
Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
متن کاملQuantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties:
The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...
متن کامل