From owner-chemistry@ccl.net Sun Dec 6 20:54:01 2020 From: "Vlad vvv900|,|nci.org.au" To: CCL Subject: CCL: NBO calculation in crystal with heteroatoms Message-Id: <-54234-201206201209-15285-fVkajqfTBbsybBC4IKOkeQ[a]server.ccl.net> X-Original-From: Vlad Content-Language: en-US Content-Type: multipart/alternative; boundary="------------485ADD49598A302B191D1B4C" Date: Mon, 7 Dec 2020 12:11:57 +1100 MIME-Version: 1.0 Sent to CCL by: Vlad [vvv900,+,nci.org.au] This is a multi-part message in MIME format. --------------485ADD49598A302B191D1B4C Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Or, if calculations are too expensive, you can try to interpolate your results to the Complete Basis Set (CBS) limit: http://jamberoo.org/cbs/ On 6/12/20 10:16 am, Marcel Swart marcel.swart[#]gmail.com wrote: > Make the basis sets larger and larger until the basis set size > limitations do not affect the results anymore. Also known as Complete > Basis Set (CBS) limit. > I would aim for at least aug-cc-pVQZ quality. > > > *Marcel Swart *FRSC FYAE MAE, Prof. Dr. > ICREA Research Professor at University of Girona > Director of Institut de Química Computacional i Catàlisi > > Univ. Girona, Campus Montilivi (Ciències) > c/ Maria Aurèlia Capmany i Farnés, 69 > 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 >> wrote: >> >>  >> Sent to CCL by: "Athira T John" [athiratjohn1() gmail.com] >> Dear All, >> >> I ran an NBO calculation in a crystal structure containing >> heteroatoms N, S, >> and Br which resulted in dissimilar values of interaction energy when >> executed 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 when >> calculated using aug-cc-pvdz basis set and wb97xd functional. >> >> What could be the possible reason for this abnormal value? What can I >> do to >> resolve this issue? >> >> >> Thanks and Regards >> Athira T. John>> the strange characters on the top line to the (~) sign. You can also>> >> E-mail to subscribers: CHEMISTRY(~)ccl.net or use: >>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message >> >> >>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message >> >> >>      http://www.ccl.net/chemistry/sub_unsub.shtml>>      http://www.ccl.net/spammers.txt >> >> >> >> --------------485ADD49598A302B191D1B4C Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Or, if calculations are too expensive, you can try to interpolate your results to the Complete Basis Set (CBS) limit:

http://jamberoo.org/cbs/


On 6/12/20 10:16 am, Marcel Swart marcel.swart[#]gmail.com wrote:
Make the basis sets larger and larger until the basis set size limitations do not affect the results anymore. Also known as Complete Basis Set (CBS) limit.
I would aim for at least aug-cc-pVQZ quality.


Marcel Swart FRSC FYAE MAE, Prof. Dr.
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ Maria Aurèlia Capmany i Farnés, 69


vCard


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


Sent to CCL by: "Athira T John" [athiratjohn1() gmail.com]
Dear All,

I ran an NBO calculation in a crystal structure containing heteroatoms N, S,
and Br which resulted in dissimilar values of interaction energy when
executed 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 when
calculated using aug-cc-pvdz basis set and wb97xd functional.

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


Thanks and Regards
Athira T. John





the strange characters on the top line to the (~) sign. You can also


E-mail to subscribers: CHEMISTRY(~)ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message


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--------------485ADD49598A302B191D1B4C-- From owner-chemistry@ccl.net Sun Dec 6 21:29:01 2020 From: "Vlad vvv900[]nci.org.au" To: CCL Subject: CCL: NBO calculation in crystal with heteroatoms Message-Id: <-54235-201206201454-15617-FvTpkj8c0uOd6NHU40tEGA===server.ccl.net> X-Original-From: Vlad Content-Language: en-US Content-Type: multipart/alternative; boundary="------------61A4C8017DB426CB92DF5729" Date: Mon, 7 Dec 2020 12:14:46 +1100 MIME-Version: 1.0 Sent to CCL by: Vlad [vvv900.- -.nci.org.au] This is a multi-part message in MIME format. --------------61A4C8017DB426CB92DF5729 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Or, if the calculations are too expensive, you can try to interpolate your results to the Complete Basis Set (CBS) limit: http://jamberoo.org/cbs/ On 6/12/20 10:16 am, Marcel Swart marcel.swart[#]gmail.com wrote: > Make the basis sets larger and larger until the basis set size > limitations do not affect the results anymore. Also known as Complete > Basis Set (CBS) limit. > I would aim for at least aug-cc-pVQZ quality. > > > *Marcel Swart *FRSC FYAE MAE, Prof. Dr. > ICREA Research Professor at University of Girona > Director of Institut de Química Computacional i Catàlisi > > Univ. Girona, Campus Montilivi (Ciències) > c/ Maria Aurèlia Capmany i Farnés, 69 > 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 >> wrote: >> >>  >> Sent to CCL by: "Athira T John" [athiratjohn1() gmail.com] >> Dear All, >> >> I ran an NBO calculation in a crystal structure containing >> heteroatoms N, S, >> and Br which resulted in dissimilar values of interaction energy when >> executed 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 when >> calculated using aug-cc-pvdz basis set and wb97xd functional. >> >> What could be the possible reason for this abnormal value? What can I >> do to >> resolve this issue? >> >> >> Thanks and Regards >> Athira T. John>> the strange characters on the top line to the (~) sign. You can also>> >> E-mail to subscribers: CHEMISTRY(~)ccl.net or use:>> >> >> >> --------------61A4C8017DB426CB92DF5729 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Or, if the calculations are too expensive, you can try to interpolate your results to the Complete Basis Set (CBS) limit:

http://jamberoo.org/cbs/


On 6/12/20 10:16 am, Marcel Swart marcel.swart[#]gmail.com wrote:
Make the basis sets larger and larger until the basis set size limitations do not affect the results anymore. Also known as Complete Basis Set (CBS) limit.
I would aim for at least aug-cc-pVQZ quality.


Marcel Swart FRSC FYAE MAE, Prof. Dr.
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ Maria Aurèlia Capmany i Farnés, 69


vCard


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


Sent to CCL by: "Athira T John" [athiratjohn1() gmail.com]
Dear All,

I ran an NBO calculation in a crystal structure containing heteroatoms N, S,
and Br which resulted in dissimilar values of interaction energy when
executed 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 when
calculated using aug-cc-pvdz basis set and wb97xd functional.

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


Thanks and Regards
Athira T. John





the strange characters on the top line to the (~) sign. You can also


E-mail to subscribers: CHEMISTRY(~)ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message


     http://www.ccl.net/cgi-bin/ccl/send_ccl_message


     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml


     http://www.ccl.net/spammers.txt




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