All Questions
Tagged with density-functional-theory basis-set
11 questions
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Effective Core Potentials and their "corresponding Pople" basis set
Reading through a handout from Yale shows the author correlating the ECP with Pople basis sets. The author of this says the corresponding basis set for SDD is 6-31G, Def2TZV as 6-311G, LANL2MB as STO-...
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How to increase basis set while running cluster calculations
I am running (opt+freq)DFT calculations using 6-311G(d) basis set on polymers with different number of monomer units. Upto 2 monomer units optimization is converged but for 4 units max displacement ...
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What are the cheapest basis sets able to model intermolecular dipole interactions inside a metal complex and give good relative energies, with DFT?
As a example, If I have a square planar complex of a cation with both a weakly polar ligand (X) and strongly polar ones, like ammonia and water I expect a bit of stabilization due to formation of a ...
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Is this approximate equivalence table between Pople's basis sets and Jensen's DFT attuned polarization consistent basis sets (pcseg-n) correct?
I have some calculations results I runned previously using Pople's basis sets, mostly 6-311+G(d), under Gaussian09. These days I read some texts on Frank Jensen's family of polarization consistent, ...
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How to find a full electron basis set that approximate a given ECP basis set?
In computational chemistry of transition metals, there are many popular basis sets, from pople+LANL2DZ mixed basis sets, to Ahlrich and Karlsruhe basis sets like def-SVPD, def2-TZVPPD. Often the ECP ...
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What is meaning of LAV2P basis set?
I am working on energy optimization of molecular structure using DFT with Schrödinger software and I found that job is running on LAV2P basis set. I want to know what is the meaning of this basis set ...
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Use of basis set in DFT (Density Functional Theory)
Basis sets are used to guess the electronic wave functions for Hartree Fock or similar methods, which are quite legitimate since these methods deal with the wave function of each and every electron.
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Why are correlation consistent basis sets used with DFT calculations?
Reading some papers, there is a bit of a curious observation that does not exactly make a lot of sense to me.
In Quantum Chemistry, different methods exist to carry out geometry optimisation and ...
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Equivalent of Szabo and Ostlund book for DFT
Szabo and Ostlund book Modern quantum chemistry [1] is extremely useful to understand Hartree-Fock and post-Hartree-Fock methods. Not only it explains the theory behind such methods, but it is also ...
user23061
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Can PBE (and LDA) actually be a better choice sometimes?
Part of my work as an inorganic chemist is to investigate the magnetic coupling between metallic centers in coordination compounds. After some time, I've noticed that the classic PBE functional is the ...
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Which Basis Set is suitable For Mercury-complex in DFT calculations?
Which Basis Set is suitable For Mercury-complex in DFT calculations? Please provide the answers with any journal reference.
