From owner-chemistry@ccl.net Wed Oct 28 16:42:00 2020 From: "B nis Barcza barcza.bonis]-[gmail.com" To: CCL Subject: CCL:G: Quadrupole moment from different prgrams Message-Id: <-54197-201028153517-17066-KRXsDZhLThhAaAjGxm4yug-,-server.ccl.net> X-Original-From: "B nis Barcza" Date: Wed, 28 Oct 2020 15:35:15 -0400 Sent to CCL by: "B nis Barcza" [barcza.bonis _ gmail.com] Dear All! I ran a calculation on both the Gamess and Gaussian softwares with the same parameters (geometry, basis set, level etc.) to calculate a molecules quadrupole moment, expecting the same results. However, in reality there was a factor (1.5) difference between the two traceless quadrupole moments. Does anybody know the reason behind the difference? Thanks in advamce! Best regards, Bnis Barcza barcza.bonis-.-gmail.com From owner-chemistry@ccl.net Wed Oct 28 18:04:00 2020 From: "Marcel Swart marcel.swart]|[gmail.com" To: CCL Subject: CCL:G: Quadrupole moment from different prgrams Message-Id: <-54198-201028180245-8559-wCib3HVKnhRCzNk1pDdBcg[a]server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-8F106F85-45B7-4370-AA55-AF0FDF170BE0 Date: Wed, 28 Oct 2020 23:02:33 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart-$-gmail.com] --Apple-Mail-8F106F85-45B7-4370-AA55-AF0FDF170BE0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Buckingham convention. See eg M. Swart, P.Th. van Duijnen and J.G. Snijders=20 "A charge analysis derived from an atomic multipole expansion" J. Comput. Chem. 2001, 22, 79-88 https://onlinelibrary.wiley.com/doi/10.1002/1096-987X(20010115)22:1%3C79::AI= D-JCC8%3E3.0.CO;2-B Marcel Swart FRSC FYAE MAE, Prof. Dr. ICREA Research Professor at University of Girona Director of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi Univ. Girona, Campus Montilivi (Ci=C3=A8ncies) c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart^gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf > On 28 Oct 2020, at 22:53, B nis Barcza barcza.bonis]-[gmail.com wrote: >=20 > =EF=BB=BF > Sent to CCL by: "B nis Barcza" [barcza.bonis _ gmail.com] > Dear All! >=20 > I ran a calculation on both the Gamess and Gaussian softwares with the sam= e=20 > parameters (geometry, basis set, level etc.) to calculate a molecules=20 > quadrupole moment, expecting the same results. However, in reality there=20= > was a factor (1.5) difference between the two traceless quadrupole moments= .=20 > Does anybody know the reason behind the difference? > Thanks in advamce! >=20 > Best regards, > Bnis Barcza > barcza.bonis()gmail.com >=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-8F106F85-45B7-4370-AA55-AF0FDF170BE0 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Buckingham convention.
See eg

M. Swart, P.Th= . van Duijnen and J.G. Snijders 
"A charge analysis derived from an atomic multipole expansion"
J. Comput. Chem. 2001, 22, 79-88

https://onlinelibrary.wiley.com/doi/10.1002/1096-987X(20010115)22:1= %3C79::AID-JCC8%3E3.0.CO;2-B


Marcel Swart FRSC FYAE MAE= , Prof. Dr.
ICREA Research Profess= or at University of Girona
= Directo= r of Institut de Qu=C3=ADmica Computacional i Cat=C3=A0lisi

Univ. Girona, Campus Montilivi (Ci=C3=A8ncies)
c/ Maria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart^gmail.com

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


On 28 Oct 2020, at 22:53, B nis Barcza bar= cza.bonis]-[gmail.com <owner-chemistry^ccl.net> wrote:

=EF=BB=BF=
Sent to CCL by: "B  nis  Barcza" [barcza.bonis _ gmail.c= om]
Dear All!

I ran a calcu= lation on both the Gamess and Gaussian softwares with the same
parameters (geometry, basis set, level etc.) to calculate a molecules
quadrupole moment, expecting the same results. However, in re= ality there
was a factor (1.5) difference between the two t= raceless quadrupole moments.
Does anybody know the reason b= ehind the difference?
Thanks in advamce!

Best regards,
Bnis Barcza
barc= za.bonis()gmail.com



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