Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola's user avatar
Susi Lehtola
  • Member for 3 years, 10 months
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6 votes

How to calculate the nuclear energy derivatives in molecular mechanics?

6 votes
Accepted

Does PySCF support CAS-SCF calculation?

6 votes

Analytic Hessian at the level of full CI?

6 votes
Accepted

Is the exchange-correlation term in Kohn-Sham equation always positive or negative?

6 votes
Accepted

How can I implement the Cartesian harmonics?

6 votes
Accepted

'Exchange' in Hartree-Fock and Kohn-Sham DFT

5 votes

What are some of the advantages and disadvantages when using shape consistent pseudopotentials as compared to energy consistent pseduopotentials

5 votes

Can I have a bond formed for only one spin?

5 votes

How should I compare different basis sets for post-Hartree-Fock methods?

5 votes

Quantum harmonic oscillator, zero-point energy, and the quantum number n

5 votes
Accepted

Error running psi4 on charged molecules

5 votes

Starting configuration for a molecular simulation

5 votes
Accepted

Are there efficient open source implementations of electrostatic potential integrals?

5 votes
Accepted

Computing analytic derivatives of molecular Hamiltonians obtained from solving Hartree-Fock equations

5 votes

Why were no correlation consistent basis sets for potassium contracted for a non-relativistic Hamiltonian?

5 votes
Accepted

Which basis set families were optimized to give the lowest possible variational energy for a given number of orbitals?

5 votes
Accepted

What's the physics contained in the exchange-correlation functional in the framework of KS-DFT?

5 votes

What are the methods that can be used to ensure that an optimized geometry is a local minimum?

5 votes

Why am I losing bonds when I use PACKMOL on two proteins?

5 votes

How are one-/two- particle reduced density matrices printed in mainstream programs?

5 votes

What are the best fingerprints to characterize molecules?

5 votes
Accepted

Functionals/basis sets optimized with respect to properties?

5 votes

Reintegrate calculation results from ORCA using finer grid?

5 votes

Why does it take 5-10 steps to obtain reasonable orbitals during initialization in VASP?

5 votes

How can I find the parameters in a basis set?

5 votes

Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian

5 votes

Open source FCI solvers for exact diagonalization of the many-electron Hamiltonian

5 votes
Accepted

Molecular orbital values on grid points in PySCF?

5 votes

Cause of segfault from simple Gaussian16 input?

5 votes
Accepted

Importance of orbitals other than HOMO and LUMO

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