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Potential errors in the extrapolate_Peterson.cmp code, for energy extrapolation calculations #11

@Alucard6-6

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@Alucard6-6

Hello,

I'm currently doing extrapolation calculations using the extrapolate_Peterson.cmp code, and I think I might have found an error; at the beginning of the code, it is written as a comment that the extrapolated energy is:

E(CBS)= [eE(TZ)-E(DZ)+D(-exp(-1)E(TZ)+E(QZ)) ]/[exp(-1)-D(exp(-1)-1)]

with D= [exp(-1)-exp(-5)]/[exp(-9)-exp(-3)]

At the end of the code, the value of D that's calculated is:

D = (exp(-(X-1)^2)-exp(-X^2+1))/(exp(-(X+1)^2)-exp(-X^2-1)) with X=2

I think some parentheses are missing here: in the second exponential, -X^2+1=5 for X=2, and it should be -(X^2+1) for it to be equal to -5.

In the same way, -X^2-1 should be -(X^2-1) for it to be equal to -3.

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