13 votes
Accepted

Convert reduced density matrix from M.O. to A.O. basis

Only the first line is correct, as long as the AO basis is not orthogonal. The point is: the AO $\leftrightarrow$ MO transformations of density matrices and Fock matrices require different formulas. ...
wzkchem5's user avatar
  • 9,630
8 votes

What information does the 1RDM contain?

I (think that I) can only help with the part in the title of the question. The following answer won't be mathematical rigorous and nothing will be proved, but references are provided at the end. ...
Jakob's user avatar
  • 709
6 votes

Interface between PySCF and Molpro

Interoperability between quantum chemistry packages is almost non-existent when it comes to more complicated data structures, and there is no real standard for wavefunction or density matrix ...
TiborGY's user avatar
  • 395
5 votes

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

1RDMs are just simple matrices, which can be stored in either dense or sparse form, possibly combined with triangular storage (the matrix is often symmetric). 1RDMs are passed around in a number of ...
Susi Lehtola's user avatar
  • 19.1k
4 votes
Accepted

Is the one-electron reduced density matrix enough in DFT?

tl;dr "Well yes, but actually no." — the Pirate Captain (paraphrased), The Pirates! In an Adventure with Scientists! The universal 2RDM functional is known (and linear!), but 2RDMs are ...
elutionary's user avatar
3 votes
Accepted

Interface between PySCF and Molpro

So what I originally wanted is possible, with a little python scripting. To achieve this, a fcidump file containing h1 and h2 needs to be created by moplro. This entails running an SCF in molpro ...
Jannis Erhard's user avatar
2 votes

What's the best code for getting 1-particle and 2-particle density matrices with CCSD(T) in Python?

With Psi4, I have been partially successful in obtaining the 1-PDM at the CCSD(t) level. Sharing the code, ...
Pro's user avatar
  • 964

Only top scored, non community-wiki answers of a minimum length are eligible