wrote: >=20 > =EF=BB=BF > Sent to CCL by: "Athira T John" [athiratjohn1() gmail.com] > Dear All, >=20 > I ran an NBO calculation in a crystal structure containing heteroatoms N, S= ,=20 > and Br which resulted in dissimilar values of interaction energy when=20 > executed using different basis sets. >=20 > Aninteraction with interaction energy (E(2)) of 1.3 kcal/mol was obtained=20= > while performing the calculation usingdef2-tvpz basis set and wb97xd=20 > functional. The same interaction gave an E(2) of 18.2 kCal/mol when=20 > calculated using aug-cc-pvdz basis set and wb97xd functional. >=20 > What could be the possible reason for this abnormal value? What can I do t= o=20 > resolve this issue? >=20 >=20 > Thanks and Regards > Athira T. John >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= ->=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20>=20>=20>=20>=20 >=20 --Apple-Mail-D0E77E92-3631-4F31-99EB-EC49F4F791D7 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Make the basis sets larger and larger until= the basis set size limitations do not affect the results anymore. Also know= n as Complete Basis Set (CBS) limit.

I would aim for at least aug-cc-pVQ= Z quality.

Marcel Swart FRSC FYAE MAE, Prof. Dr.

ICREA Research Professor at Univers= ity of Girona

Director of Institut d= e Qu=C3=ADmica Computacional i Cat=C3=A0lisi

Uni= v. Girona, Campus Montilivi (Ci=C3=A8ncies)

c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69

<= div class=3D"" style=3D"font-variant-ligatures: normal; font-variant-positio= n: normal; font-variant-numeric: normal; font-variant-alternates: normal; fo= nt-variant-east-asian: normal; word-wrap: break-word; -webkit-nbsp-mode: spa= ce; line-break: after-white-space;">17003 Girona, Spain

www.marcelswart.eu

marcel.swart+*+gmail.com

vCard

addressbook://www.marcelswart.eu/MSwart.vcf
=

On 6 Dec 2020, at 00:09, Athira T John athiratjohn1#= gmail.com <owner-chemistry+*+ccl.net> wrote:

<= blockquote type=3D"cite">

=EF=BB=BF
Se= nt to CCL by: "Athira T John" [athiratjohn1() gmail.com]
Dea= r All,

I ran an NBO calculation in a crysta= l structure containing heteroatoms N, S,
and Br which resul= ted in dissimilar values of interaction energy when
execute= d using different basis sets.

Aninteraction= with interaction energy (E(2)) of 1.3 kcal/mol was obtained
while performing the calculation usingdef2-tvpz basis set and wb97xd
functional. The same interaction gave an E(2) of 18.2 kCal/mol w= hen
calculated using aug-cc-pvdz basis set and wb97xd funct= ional.

What could be the possible reason fo= r this abnormal value? What can I do to
resolve this issue?=

Thanks and Regards=
Athira T. John

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