From owner-chemistry@ccl.net Thu Oct 29 01:25:01 2020 From: "RASSOLOV, VITALY RASSOLOV,,mailbox.sc.edu" To: CCL Subject: CCL:G: Quadrupole moment from different prgrams Message-Id: <-54199-201028192930-13407-y9VV73FtF+AdSWXFsqitLA+/-server.ccl.net> X-Original-From: "RASSOLOV, VITALY" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_BN6PR19MB12364CB7E83B535C78ECAEDBEB170BN6PR19MB1236namp_" Date: Wed, 28 Oct 2020 23:29:21 +0000 MIME-Version: 1.0 Sent to CCL by: "RASSOLOV, VITALY" [RASSOLOV(_)mailbox.sc.edu] --_000_BN6PR19MB12364CB7E83B535C78ECAEDBEB170BN6PR19MB1236namp_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable I presume that if the molecule has a dipole moment, its quadrupole is syste= m-of-coordinate dependent. The programs often transform the molecular coor= dinates into a -standard- frame of reference. This -standard- may be progr= am dependent. ________________________________ Vitaly Rassolov Department of Chemistry and Biochemistry University of South Carolina 631 Sumter St, Columbia SC 29208 https://sc.edu/study/colleges_schools/chemistry_and_biochemistry/our_people= /directory/rassolov_vitaly.php ________________________________ > From: owner-chemistry+rassolov=3D=3Dmail.chem.sc.edu_+_ccl.net on behalf of B nis Barcza barcza= .bonis]-[gmail.com Sent: Wednesday, October 28, 2020 3:35 PM To: RASSOLOV, VITALY Subject: CCL:G: Quadrupole moment from different prgrams 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 -=3D This is automatically added to each message by the mailing script =3D-https://protect2.fireeye.com/v1/url?k=3Dd259bd9c-8cc7bbbb-d259f35d-86= 1a44d80f79-adcd8748e18f6b8b&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&= u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_messagehttps://protect2.fireeye.com/v1/url?k=3Db01c7725-ee827102-b01c39e4-86= 1a44d80f79-5bf7932f8e0d4373&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&= u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fcgi-bin%2Fccl%2Fsend_ccl_messagehttps://protect2.fireeye.com/v1/url?k=3D597f23bd-07e1259a-597f6d7c-86= 1a44d80f79-696887bdb43ea9e0&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&= u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsub_unsub.shtml Before posting, check wait time at: https://protect2.fireeye.com/v1/url?k= =3D5bb4e8dd-052aeefa-5bb4a61c-861a44d80f79-ed02132fee9222c5&q=3D1&e=3Da8a60= be2-a9a6-4879-bc4a-b649efdb7ffc&u=3Dhttp%3A%2F%2Fwww.ccl.net%2F Job: https://protect2.fireeye.com/v1/url?k=3D1c6a11b6-42f41791-1c6a5f77-861= a44d80f79-b2c9c28e654db3ef&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&u= =3Dhttp%3A%2F%2Fwww.ccl.net%2Fjobs Conferences: https://protect2.fireeye.com/v1/url?k=3Dc1ec47a8-9f72418f-c1ec= 0969-861a44d80f79-65b0c46494defa6e&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649ef= db7ffc&u=3Dhttp%3A%2F%2Fserver.ccl.net%2Fchemistry%2Fannouncements%2Fconfer= ences%2F Search Messages: https://protect2.fireeye.com/v1/url?k=3Dcb04ea60-959aec47-= cb04a4a1-861a44d80f79-fb3f39d7dbe733ba&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b6= 49efdb7ffc&u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fchemistry%2Fsearchccl%2Findex.sht= mlhttps://protect2.fireeye.com/v1/url?k=3D5486ef8e-0a18e9a9-5486a14f-86= 1a44d80f79-12d476aff55472c2&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&= u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fspammers.txt RTFI: https://protect2.fireeye.com/v1/url?k=3D5f72aec3-01eca8e4-5f72e002-86= 1a44d80f79-c90a862bbdb9a99a&q=3D1&e=3Da8a60be2-a9a6-4879-bc4a-b649efdb7ffc&= u=3Dhttp%3A%2F%2Fwww.ccl.net%2Fchemistry%2Faboutccl%2Finstructions%2F --_000_BN6PR19MB12364CB7E83B535C78ECAEDBEB170BN6PR19MB1236namp_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
I presume that if the molecule has a dipole moment, its quadrupole is syste= m-of-coordinate dependent.  The programs often transform the molecular= coordinates into a -standard- frame of reference.  This -standard- ma= y be program dependent.

Vitaly Rassolov
Department of Chemistry and Biochemistry
University of South Carolina
631 Sumter St, Columbia SC 29208
https://sc.edu/study/colleges_sc= hools/chemistry_and_biochemistry/our_people/directory/rassolov_vitaly.php
From: owner-chemistry+rasso= lov=3D=3Dmail.chem.sc.edu_+_ccl.net <owner-chemistry+rassolov=3D=3Dmail.ch= em.sc.edu_+_ccl.net> on behalf of B nis Barcza barcza.bonis]-[gmail.com <owner-chemistry_+_ccl.net>
Sent: Wednesday, October 28, 2020 3:35 PM
To: RASSOLOV, VITALY <RASSOLOV_+_mailbox.sc.edu>
Subject: CCL:G: Quadrupole moment from different prgrams
 

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



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