But, according to agreements NORB should define number of orbitals for one spin direction. In case of open shell the total number of spin orbitals will be 2*NORB.
IF I change it to 4 orbitals, I get the error
Initial HF occupancy guess: 1 0 0 0 1 0 0 0
Checking input for errors
Orbital cannot have an irreducible representation of 0 with c1 symmetry
and we see, that the total number of orbitals became 8, so NORB=4 is multiplied somewhere by 2. What is wrong here?
Also, I found in the code that o searches for "IUHF", not for "UHF" in the FCIDUMP file.
Hello,
I tried to simulate open-shell system, but BLOCK crashes on reading the FCIDUMP file.
For example, I want H2 molecule as open-shell. FCIDUMP file is exported as follows
it catches an exeption about wrong indexation in https://github.com/sanshar/StackBlock/blob/f95317b08043b7c531289576d59ad74a6d920741/input.C#L2714 because it creates matrix 2x2, since I have NORB=2 but not 4x4.
But, according to agreements NORB should define number of orbitals for one spin direction. In case of open shell the total number of spin orbitals will be 2*NORB.
IF I change it to 4 orbitals, I get the error
and we see, that the total number of orbitals became 8, so NORB=4 is multiplied somewhere by 2. What is wrong here?
Also, I found in the code that o searches for "IUHF", not for "UHF" in the FCIDUMP file.
Could you help to resolve these problems?
Thanks.