<![CDATA[Multiwfn forum / About sobEDA calculations....]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1660 Thu, 15 May 2025 05:54:24 +0000 FluxBB <![CDATA[Re: About sobEDA calculations....]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5077#p5077 Dear Tian,
Many thanks for your very valuable guidance.

Best regards,
Saeed

]]> Thu, 15 May 2025 05:54:24 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5077#p5077 <![CDATA[Re: About sobEDA calculations....]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5076#p5076 Dear Saeed,

The mechanism of the sobEDA shell script is completely transparent to users. I suggest manually comparing keywords in the .gjf and energy in the .out file, between the files produced by the script and those you manually obtained. You should find more details about the difference. If all keywords were properly used, and all calculations converged to the most stable wavefunctions, the obtained interaction energies should be the same.

Best,

Tian

]]> Wed, 14 May 2025 23:01:05 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5076#p5076 <![CDATA[About sobEDA calculations....]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=5073#p5073 Dear Tian,
A moment ago, I calculated the value of interaction energy (delta_E_int) for an A...B complex optimized at B3LYP-D3(BJ)/6-311+G(2d,p) level using G16. However, sobEDA was also used to recalculate the interaction energy exactly at the same level. Since both levels are quite the same, I expected to obtain quite identical values for delta_E_int. But, there is a somewhat difference; that is, delta_E_int from G16 is -9.29 kcal/mol while delta_E_int from sobEDA is -8.82 kcal/mol, rendering a difference by 0.47 kcal/mol in absolute. Could you please let me know the source of such a difference?

Sincerely,
Saeed

]]> Wed, 14 May 2025 15:27:13 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=5073#p5073