Rules for term Rank: [ 3, 1 ]

[Vladimir_Konjkov]

Hi CASINO users.

I want to checkout contribution for e-e-e-n JASTROW term (in N2).

As usual I apply the next rules for:

Code: Select all

    Rules:
      n1=n2
      1-n1=2-n1
      1-1=2-2

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.

[Pablo_Lopez_Rios]

Hi Vladimir,

You should be able to merge the two channels with the rule 1-1=2-2=1-2, or equivalently 1=2.

Best,
Pablo

[Vladimir_Konjkov]

Hi Vladimir,

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.