Basis set superposition error - Part 2
Loading...
Loading...
941
views
Loading...
Link to this comment:
Share to:
Uploader Comments (iopenshell)
see all
All Comments (5)
-
Ok, thank you for yours suggests, you're very kind and helpful!
I think I'll evaluate the CP correction for one sistem, and if it's very small I'll skip it for the others.
-
Many thanks for the answere!
I would ask you one more thing: I read that bsse is significant in the case of complex and Wan der Waals interaction. I'm investigating theoretically the de-hydrogenation of SiH nanotubes.
Pratically, a silicon nanotube with fully coverage of H atoms in which a H2 molecule go away.
This is the case of covalent bonds, do you think I have to evaluate the CP correction?
-
How to deal with the opposite process? I mean in the case of
AB ---> A + B ?
Is the CP corretion the same that in the case described here?
Loading...
- 7:41
Using WebMOby iopenshell688 views
- 7:06
Basis set superposition error - Part 1by iopenshell1,636 views
- 9:43
Koopmans' theorem - Part 1by iopenshell1,771 views
- 10:01
Superposition Theorem Part 1by cgcclive53,411 views
- 7:56
Converging SCF calculationsby iopenshell751 views
- 5:03
Wave motion and Superposition of Waves - Problem Solving 1by smartlearnwebtv1,285 views
- 2:36
Superposition in Quantum Mechanicsby tabbyatwood2,998 views
- 7:31
Superposition Theorem Part 2by cgcclive25,906 views
- 4:19
Koopmans' theorem - Part 2by iopenshell529 views
- 9:50
Electric Circuit Analysis - Linearity Properties - Superposition Principle and Circuits - Part 1by drjctu17,082 views
- 7:27
Superpositionby snoopfish68,658 views
- 10:43
indian laughterby jigarbadshah1,627,582 views
- 7:08
What the Bleep Do We Know Superpositionby eternal888B64,580 views
- 5:18
Wave motion and Superposition of Waves - Problem Solving 3by IITJEE6,899 views
- 7:31
Heisenberg's uncertainty principleby iopenshell34,471 views
- 0:08
Superposition of Wavesby asumazilla8,206 views
- 51:04
Lec 4 | MIT 3.091 Introduction to Solid State Chemistryby MIT50,100 views
- 51:10
Lec 23 | MIT 6.00 Introduction to Computer Science and Programming, Fall 2008by MIT22,872 views
- 8:51
Electric Circuit Analysis - Linearity Properties - Superposition Principle and Circuits - Part 4by drjctu2,954 views
- 4:40
Laser (with Spanish subtitles)by iopenshell132 views
Well, BSSE is often not too large, given the basis sets we use nowadays, and it would be a much smaller correction, relative to the bond energy in covalent systems. A lot of people skip it even in van der Waals complexes, unless they shoot for quantitatively (well, sometimes qualitative too) accurate results. It is quite easy to estimate though, so whenever in doubt, you can just check it real quick.
iopenshell 2 years ago
Yes, it is the same thing. If you imagine a potential energy curve for A+B->AB, that curve would be the same for AB->A+B. In both cases we use two points on this curve: one corresponds to the geometry of the complex, the other corresponds to the monomers at large (i.e., infinite) separation.
iopenshell 2 years ago