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Basis-set
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Coefficients and Parameters for contracted Gaussian basis sets
August 1st, 2022
computational-chemistry
quantum-chemistry
basis-set
Equivalent of Szabo and Ostlund book for DFT
August 1st, 2022
books
software
density-functional-theory
basis-set
Boys function for Gaussian integrals in ab-initio calculations
August 1st, 2022
basis-set
ab-initio
quantum-chemistry
computational-chemistry
How many basis functions used in STO-3G and 6-31+G** for the water molecule?
August 1st, 2022
basis-set
computational-chemistry
How to compute 2-electron integral for Hartree-Fock code?
August 1st, 2022
quantum-chemistry
basis-set
theoretical-chemistry
computational-chemistry
Naming of quantum chemistry basis sets
August 1st, 2022
basis-set
quantum-chemistry
computational-chemistry
Are Pulay forces expensive to compute?
June 19th, 2020
computational-chemistry
basis-set
Why are correlation consistent basis sets used with DFT calculations?
June 30th, 2020
ab-initio
basis-set
density-functional-theory
quantum-chemistry
Why are basis sets needed?
August 1st, 2022
basis-set
computational-chemistry
How to choose the best method and basis set for a calculation in computational chemistry?
August 1st, 2022
basis-set
quantum-chemistry
computational-chemistry
ab-initio
Computing two-electron integrals with an STO-3G basis set
March 26th, 2020
computational-chemistry
quantum-chemistry
ab-initio
basis-set
orbitals
How do the def2-SV, def2-SV(P), and def2-SVP basis sets differ?
December 22nd, 2020
basis-set
computational-chemistry
Matching a Slater-type wavefunction with a minimal (STO-nG) Gaussian basis set
December 2nd, 2020
computational-chemistry
theoretical-chemistry
basis-set
quantum-chemistry
Why does bond length decrease with increased basis set quality for SCF methods?
August 1st, 2022
basis-set
reference-request
theoretical-chemistry
computational-chemistry
Use of basis set in DFT (Density Functional Theory)
November 21st, 2020
theoretical-chemistry
density-functional-theory
basis-set
computational-chemistry
quantum-chemistry
Reference on Pople basis set
July 10th, 2020
computational-chemistry
reference-request
basis-set