Huanchen Zhai comments

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                                            Huanchen Zhai

Open shell calculation of Li. Strange RDM1 occupation with half of electron and n_alpha - n_beta=0

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`....

Open shell calculation of Li. Strange RDM1 occupation with half of electron and n_alpha - n_beta=0

@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....

Open shell calculation of Li. Strange RDM1 occupation with half of electron and n_alpha - n_beta=0

@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...

Open-shell calculation with BLOCK. Reading input issues.

(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...

Open-shell calculation with BLOCK. Reading input issues.

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"....