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forum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/15 14:30] – Marius Retegan | forum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/16 09:12] – Marius Retegan | ||
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<WRAP center box 100%> | <WRAP center box 100%> | ||
- | I am trying to overcome the AND-only logic implemented in the restrictions by tuning the basis set used to express the wavefunctions. The script below is a modified version of the ground state ligand-field calculation. I've only modified | + | I am trying to overcome the AND-only logic implemented in the restrictions |
< | < | ||
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</ | </ | ||
- | I would be grateful if someone could tell me what I need to change to get the same expectation values as in the regular | + | I would be grateful if someone could tell me what I need to change to get the same expectation values as in the standard |
Here is the full script. | Here is the full script. | ||