Timeline for Is it possible to have a positive BSSE energy using the counterpoise method?
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| Nov 12 at 22:26 | history | edited | user168009 | CC BY-SA 4.0 |
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| Nov 12 at 22:22 | history | edited | user168009 | CC BY-SA 4.0 |
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| Nov 12 at 21:57 | comment | added | Martin - マーチン♦ | Also before anyone suggests this: This question is perfectly on topic here. (It should be completed with the notes above.) It would most certainly be on topic at Matter Modeling. This alone is of course no reason to migrate this question away from here. | |
| Nov 12 at 21:54 | comment | added | Martin - マーチン♦ | I don't really have the time to write an substantiated answer, so here is a quick shot. No, it doesn't make sense. As $E_X^{AB}$ is closer to a complete basis set than $E_X^X$ it should always be more negative than the other (virial theorem). Which makes both parenthesis negative and therefore the whole expression negative. I'm not sure you can apply CP to DFT calculations, though. So I would check the setup and methodology carefully. | |
| Nov 12 at 21:48 | comment | added | Martin - マーチン♦ | Related: scicomp.stackexchange.com/questions/3/…; @Maurice I support your request. You have interacting molecules $A,B$ forming AB. Then $E_X^X$ is the energy of $X \in A,B$ in the geometry of $X$ in $AB$ with only the basis set of $X$. $E_X^{AB}$ is the energy of $X \in A,B$ in the geometry of $X$ in $AB$ with all the basis functions of $AB$ (a.k.a. ghost orbitals). OP please add an explanation like that to the question. | |
| Nov 12 at 20:20 | comment | added | Maurice | Please give the definition of your four energy parameters $E_A^{AB}$, $E_A^{A}$, etc. | |
| S Nov 12 at 13:44 | review | First questions | |||
| Nov 12 at 13:58 | |||||
| S Nov 12 at 13:44 | history | asked | user168009 | CC BY-SA 4.0 |