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Density-functional-theory
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How to calculate the energy of a single proton?
August 1st, 2022
density-functional-theory
computational-chemistry
quantum-chemistry
physical-chemistry
Calculating singlet-triplet gap and open-shell singlet character
October 18th, 2020
computational-chemistry
software
density-functional-theory
td-dft
Hartree product and the Slater determinant
November 9th, 2020
density-functional-theory
computational-chemistry
theoretical-chemistry
How to use dispersion correction with TPSSh in Gaussian 16?
August 1st, 2022
density-functional-theory
dispersion-correction
software
computational-chemistry
Is there a relation between transition density and density differences?
August 1st, 2022
td-dft
theoretical-chemistry
density-functional-theory
Why does the local density approximation (LDA) overestimate atomization energy?
August 1st, 2022
density-functional-theory
theoretical-chemistry
Partial Atomic Charge in GAMESS
August 1st, 2022
molecules
density-functional-theory
theoretical-chemistry
computational-chemistry
How to run a B2PLYP-D3 calculation in Gaussian 09?
August 1st, 2022
density-functional-theory
software
computational-chemistry
Suggest methods and basis sets for a variety of systems
March 18th, 2020
quantum-chemistry
computational-chemistry
density-functional-theory
theoretical-chemistry
How do Quantum Software Packages Work?
April 25th, 2020
software
quantum-chemistry
density-functional-theory
Equivalent of Szabo and Ostlund book for DFT
August 1st, 2022
density-functional-theory
software
basis-set
books
How should I go about picking a functional for DFT calculations?
August 1st, 2022
density-functional-theory
computational-chemistry
theoretical-chemistry
Exchange-correlation hole
February 22nd, 2020
theoretical-chemistry
density-functional-theory
quantum-chemistry
Determining Kohn-Sham and Hartree Fock virtual orbitals: The underlying field
August 1st, 2022
computational-chemistry
density-functional-theory
What to do with (large) imaginary frequencies for constrained minimum structures?
August 1st, 2022
quantum-chemistry
computational-chemistry
density-functional-theory
Difference between single point energy and dimerization energy
November 20th, 2020
computational-chemistry
energy
reference-request
density-functional-theory
Excited-states properties with traditional density functional theory
August 10th, 2020
quantum-chemistry
density-functional-theory
td-dft
When is it necessary to check wavefunction stability in density functional theory?
June 23rd, 2020
density-functional-theory
computational-chemistry
Striking examples where Kohn-Sham orbitals clearly have no physical meaning
December 15th, 2020
computational-chemistry
density-functional-theory
orbitals
Why are correlation consistent basis sets used with DFT calculations?
June 30th, 2020
density-functional-theory
basis-set
quantum-chemistry
ab-initio
Why is Density Functional Theory notoriously bad at describing oxygen molecules?
August 1st, 2022
density-functional-theory
B3LYP Explained
November 1st, 2020
density-functional-theory
computational-chemistry
There are no wavefunctions in DFT
August 1st, 2022
density-functional-theory
computational-chemistry
How to simulate chemical reactions in GAMESS?
August 1st, 2022
density-functional-theory
software
computational-chemistry
quantum-chemistry
What do short-range and long-range corrections mean in DFT methods?
August 1st, 2022
density-functional-theory
computational-chemistry
quantum-chemistry
What's the difference between PBE and B3LYP methods?
September 27th, 2020
theoretical-chemistry
density-functional-theory
quantum-chemistry
computational-chemistry
Is density functional theory an ab initio method?
March 22nd, 2020
density-functional-theory
theoretical-chemistry
ab-initio
Use of basis set in DFT (Density Functional Theory)
November 21st, 2020
computational-chemistry
density-functional-theory
basis-set
quantum-chemistry
theoretical-chemistry
Are there any full worked examples of DFT calculations?
August 1st, 2022
quantum-chemistry
density-functional-theory
theoretical-chemistry
computational-chemistry
Interpretation of TD-DFT results
August 1st, 2022
density-functional-theory
spectroscopy
quantum-chemistry
td-dft
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