Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola
  • Member for 3 years, 10 months
  • Last seen this week
7 votes

Predicting magnetic moment of a metal complex computationally

7 votes

What are the computational limits of explicitly correlated methods?

7 votes

Understanding the difference between Dunning and Karlsruhe basis sets

7 votes
Accepted

Numerical Evaluation of Hessian?

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?

7 votes
Accepted

Calculating Te chemical shifts with Gaussian

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

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

How are 2-electron integrals usually computed?

6 votes

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

6 votes

How to generate a pseudopotential for a cation/anion?

6 votes
Accepted

The correlation energy from frozen natural orbtials (FNOs) using CCSD and MPBT(2)?

6 votes

3D Poisson equation solver for arbitrary charge distribution?

6 votes

What do the rows and columns of a Fock matrix represent?

6 votes

Is there any good review paper on the density matrix renormalization group (DMRG) method?

6 votes
Accepted

Justification for use of Screened Functionals

6 votes

Codes for post-processing Gaussian cube files?

6 votes

Parameterization in the generalised gradient approximation (GGA)

6 votes
Accepted

PySCF: eigenvalues, non-integer occupation, CISD calculations, and frozen lists

6 votes
Accepted

How to simulate a furnace computationally

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