Multiwfn forum

Hi again.

Making the contour lines I have encountered a bug for the using of suffix 'a' in order to indicate Angstrom instead of Bohr. Here you are the sequence used after the corresponding topological analysis from the main menu:
4/1/2/grid selection/1(xy plane)/for z I used 0.0a and the units of the generated graph are always Bohr instead of Angstrom. Doesn't matter because you can use option -8 that works correctly, but this problem seems not to appear for the other plane directions. Just a little detail. Thanks again!

Dear Tian Lu,

making a grafh representing the isodensity values around the He dimer, the BCP point is just beyond the VdW limit (0.001 electrons). So, I have manually added a new contour line with a isodensity value of 0.0005. However, the number appearing in the graph seems to be rounded to three decimal places, appearing again 0.001. I'm sending you the image to see the problem. Thanks again for all your effort.

Dear Tian,

you have a kindly way to get the CBS limit from CCSD(T) single point calculations, but you don't talk about the starting geometry you need for this task. Do you have a preferred choice?

Thanks in advance,
Antonio

Hi Tian,

first of all, congratulations for the awsome program you are developing and supporting. Thanks. I've seen in the page 359 that you have got a new way to calculate the energy involved in an H-bond. You propose the ??≈−223.08×?(?BCP)+0.7423(for neutral H−bond) formulae, giving in your example 6.2 kcal/mol for this interaction. Well, you compare this value with that obtained from reference Chem. Phys. Lett., 285, 170(1998) in which this energy is evaluated from the potential energy density at the BCP as BE=V(?BCP)/2, arising 8.2 kcal/mol. I agree, this approach probably overestimates the 'real' value. Nevertheless, you omitted another approach reflected in Chem. Phys. Lett., 507, 185(2011), in which BE is evaluated as 0.429×G(?BCP), that is 6.8 kcal/mol, which actually corresponds with a close value to yours.

Second stuff. In pages 412-415 the ELF-sigma appears as ELF-alpha, and talk about alpha orbitals instead of sigma ones. Maybe you have a reason for this although the general decomposition of the ELF function is sigma and pi, isn't it?

Thanks again and good luck! You have done a very good job.
Best regards.
Antonio