Questions tagged [reduced-density-matrix]
For questions about (or involving) reduced density matrices.
1
question
4
votes
1
answer
409
views
What's the best code for getting 1-particle and 2-particle density matrices with CCSD(T) in Python?
I have been using PySCF to calculate the 1-particle and 2-particle density matrix from ccsd(T) wavefunction using these modules in-built in PySCF make_rdm1() and <...
- 1,056