Huanchen Zhai

Since you do not have `nonspinadapted` in the input file, this is SU(2) spin-adapted calculation (alpha = beta). In the input file `spin 1` means total spin `2S = 1`....

@gkc1000 > I think it is possible to turn this off as an input option but I think the two particle DM might not have been coded correctly without it....

@dithillobothrium > for a total spin it should be 2S+1 = 2 in my case. From the manual I understood I should put a difference in electrons as na-nb=1. Spin...

(1) It looks like to run Block you need at least 4 spatial orbitals, 2 is too small. (2) You can use the following python script to generate an UHF...

Here is an example of (H4-d2h symmetry) UHF FCIDUMP. It has 6 sections for the integrals, V-alpha-alpha, V-beta-beta, V-alpha-beta, T-alpha, T-beta, and Const, separated by "0.0 0 0 0 0"....

The ``pyscf/dmrgscf`` interface does not support the computation of determinant coefficients **for nroots larger than 1**. But in your script you have 30 roots. If you want to do this,...

The version 0.5.1 is too old which does not support this feature. You may upgrade to the most recent version using ``` python3 -m pip uninstall block2 python3 -m pip...

Thanks for your interest in ``block2``. Currently there is no GPU implementation of the code. We may consider it at some later time, maybe next year. Internally, ``block2`` relies heavily...

> Line 260 of mcscf_2step.cc may be changed to: Thanks for pointing this out. This is now added.

Thanks for merging this! @lcyyork helped a lot in testing and improving this interface. Actually I have a small additional change https://github.com/hczhai/forte/commit/df179ecb5fd90839f9dcfcb9358c895b15f82fe2 to prevent some future accidental temporary change in...