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
4 votes
Accepted

Orthonormality of AOs and MOs in PySCF

1 vote

Can PySCF generate FCIDUMPs in native MOLPRO format?

3 votes

What is the best way to optimize molecules with 8000 atoms. This includes C,H,O,N,Si

1 vote
Accepted

Computing energy and forces directly from machine learned wavefuntion/density

2 votes
Accepted

How to orthonormalize a set of Molecular orbitals?

8 votes
Accepted

How may I solve the radial Schrödinger equation?

5 votes

Reintegrate calculation results from ORCA using finer grid?

1 vote
Accepted

Correct expressions for one-center Gaussian radial two-electron integrals

1 vote

Spin Configuration of Active Space in PySCF

2 votes

Table of Largest CI Components in PySCF CASSCF Calculation

4 votes

Evaluating analytic gradients for overlap integrals

6 votes

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

2 votes

Unrestricted Hartree-Fock : Density matrices initialization

6 votes
Accepted

How are 2-electron integrals usually computed?

2 votes

How to compile Quantum ESPRESSO on CentOS 7?

4 votes
Accepted

What is the gold standard ab initio pair-potential between two water molecules?

0 votes

Explicit form of Hartree Fock analytic gradient with contracted GTOs? With or without density fitting

7 votes
Accepted

DFT xc integration grid for periodic boundary conditions

1 vote
Accepted

Basis set of the overlap, kinetic, electronic matrices for RKS, UKS and ROKS code: O2 and NO2 cases

3 votes

Analytical derivative of nuclear-electron attraction integrals over gaussian functions

1 vote

How to choose k points, accoriding to minimum energy or minimum change in energy?

3 votes

Can CP2K be used for slab calculations?

4 votes

Calculate the energy of a single electron in an atom

1 vote

Frozen core Stability Calculations in G09?

3 votes

How to run multiple Gaussian jobs one after another in Linux

3 votes

Do "minimum image convention" and "nearest image" talks about the same things?

4 votes

What is the difference between a "periodic image" and a "nearest image" in MD simulation?

3 votes
Accepted

What is the significance of xtb message: Interaction energies are not physical?

2 votes
Accepted

Psi4 functionnals: LDA0

2 votes

How to remove f functions from a cc-pVQZ basis set in CFOUR format?

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