Susi Lehtola

detci memory size checks would be nice. Signed, someone who has crashed his computer a few times by trying to do a too big calculation.

- [ ] CISD module should be able to compute density matrices, so that the NOs could be used as initial guesses for detci

- [ ] Implement O2 method, i.e. orbital-optimized scaled opposite-spin MP2 [R. C. Lochan and M. Head-Gordon, J. Chem. Phys. 126, 164101 (2007)]. (Looks like there is a scaled opposite-spin...

- [ ] Implement exchange guess for virtual orbitals for CAS calculations. (Improved virtual orbitals by rediagonalizing virtual space with respect to exchange operator.)

Related to @loriab 's previous comment... damping F is a lot more better than damping D, since instead of intrapolating inside a fixed Hilbert space of density, you're actually looking...

Basis tracker at https://github.com/MolSSI-BSE/basis_set_exchange/issues/152

> The energy should be approximately -1965.2319, but will instead give something like -1963.3023. How do you know the correct energy? Have you run the calculation with a completely independent...

If there’s a difference between the MKL and non-MKL version, I bet the culprit is a memory bug / wrong GEMM arguments in the in-core code.

> Whoa, and threading matters. Which could be caused by a memory bug, since you need more memory for more threads...

Yup. And no changes to dependency lists either; no qcengine. And yes, this is with Python 3.11 in Fedora rawhide.