I have got two different terms 1-1-1-n1 and 1-1-2-n1 but I think that the contribution of the first term is negligible, because the probability of encountering three electrons with parallel spins at one point is small.
I want to remove 1-1-1-n1 term from consideration. I tried different ways to do it but everything was unsuccessful.
Can anyone advise me how to do this?
thank you in advance.
Vladimir.
Don't let your soul grow lazy!
Don't waste your days in vain and void.
The soul must work — be ever busy,
By day and night, by night and day employed!
You should be able to merge the two channels with the rule 1-1=2-2=1-2, or equivalently 1=2.
Best,
Pablo
Hi, Pablo.
I don't want to merge two channels. I want to exclude 1-1-1-n1 channel, like !n1 exclude first atom or !1-2 excludes 1-1-2-n1 channel in our case.
Another possibility to set coefficients in 1-1-1-n1 channel to "0.0 fixed"
Actually yes, if channel 1-1-1n1 doesn't contribute to energy or variance with any coefficients we should merge them.
thanks Pablo, I will try.
Don't let your soul grow lazy!
Don't waste your days in vain and void.
The soul must work — be ever busy,
By day and night, by night and day employed!