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Matter Modeling
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola
  • Member for 4 years, 4 months
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266 Answers

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7 votes

Critical difference and roles of Slater- and Gaussian-type orbitals

7 votes

Analytic Hessian at the level of full CI?

7 votes
Accepted

Procedure to classify errors in Kohn-Sham DFT

7 votes
Accepted

Are there other custom chemistry programming languages besides SVL?

7 votes

Candidate structures for global minimum determination

7 votes
Accepted

Is it possible to make segmented contracted basis sets for correlated calculations?

7 votes

Parameterization in the generalised gradient approximation (GGA)

7 votes

Predicting magnetic moment of a metal complex computationally

7 votes

What is the difference between non self consisent calculation and single-shot calculation?

7 votes

At a particular K-point (Monkhorst Pack) grid, SCF calculation is not converging

7 votes
Accepted

Calculating Te chemical shifts with Gaussian

7 votes

How to rotate polarizability tensor depending upon the molecular coordinates?

7 votes
Accepted

Too large value of s-orbital in near nucleus

7 votes
Accepted

How can the GGA functionals in libxc be evaluated?

7 votes
Accepted

Is there a pre-compiled Quantum ESPRESSO?

7 votes
Accepted

Continuously-varying Hartree-Fock transition matrix?

7 votes

What are the limitations of FCI?

6 votes

Cause of segfault from simple Gaussian16 input?

6 votes
Accepted

Molecular orbital values on grid points in PySCF?

6 votes

Which equation makes it possible to calculate the forces of attraction between a surface and molecules?

6 votes

Simple question about Hartree-Fock algorithm

6 votes
Accepted

Basics of numerical energy minimization techniques used in molecular dynamics?

6 votes
Accepted

Where to find organic molecules atomic coordinates

6 votes
Accepted

Numerical Evaluation of Hessian?

6 votes
Accepted

Choosing the right basis set for describing vdW-interactions with DFT-D3

6 votes

Free and optimized code for Hartree-Fock calculation in solids

6 votes

How does pyscf's internal basis format distinguish between 1s and 2s orbitals?

6 votes
Accepted

At what point in the Hartree-Fock formalism is the Fock operator introduced?

6 votes
Accepted

How are 2-electron integrals usually computed?

6 votes

Which expectation values can be determined with KS orbitals?

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