From owner-chemistry@ccl.net Mon Dec 21 11:20:00 2020 From: "KamalEldeen Sobhy Nassar s-kamalsobhy ~ zewailcity.edu.eg" To: CCL Subject: CCL: Gaussian job keeps giving Rare condition:small coef for last iteration Message-Id: <-54237-201219212448-9406-O8BSmktvogsWpaNpAgftdA]![server.ccl.net> X-Original-From: "KamalEldeen Sobhy Nassar" Date: Sat, 19 Dec 2020 21:24:46 -0500 Sent to CCL by: "KamalEldeen Sobhy Nassar" [s-kamalsobhy!=!zewailcity.edu.eg] Hi! I'm kind of beginner in the field of computational chemistry and I'm trying to optimize a system of copper ion with graphitic carbon nitride quantum dot. the job converged at hartree fock level of theory but failed to converge at DFT giving me this in the output file " EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.112D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.926D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.453D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.103D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.433D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.112D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.157D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.343D-14 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations" my input file is # opt M06/genECP Geom=Connectivity int=ultrafine scf=(tight,noincfock,novaracc,maxcycle=150) Required 2 2 0 1 2 2 N(Fragment=1) -3.32051400 1.18371200 -0.45017600 N(Fragment=1) -3.32236500 -1.17853000 -0.45018000 N(Fragment=1) -1.55877100 0.00121000 0.47102300 N(Fragment=1) -1.34767900 2.31985300 0.10084500 N(Fragment=1) 0.62809300 3.45015200 -0.41917300 N(Fragment=1) 0.76877200 1.32268900 0.48160900 N(Fragment=1) 2.67569700 2.27598300 -0.42329700 N(Fragment=1) -1.35130200 -2.31774800 0.10084300 N(Fragment=1) 0.76669100 -1.32385900 0.48162300 N(Fragment=1) 0.62271500 -3.45110900 -0.41914700 N(Fragment=1) 2.67213800 -2.28012300 -0.42326600 N(Fragment=1) 2.68524800 -0.00208000 0.09950000 N(Fragment=1) 4.56099000 -0.00355200 -1.33458600 N(Fragment=1) 4.84528600 -0.00377300 0.99031000 N(Fragment=1) 6.71434700 -0.00523600 -0.41743600 C(Fragment=1) -3.93027200 0.00307000 -0.61021700 C(Fragment=1) -2.10364300 1.15330400 0.04686100 C(Fragment=1) -2.10545100 -1.15002400 0.04685900 C(Fragment=1) 0.03790500 2.37687100 0.05972700 C(Fragment=1) 1.95506100 3.39391100 -0.57225400 C(Fragment=1) 2.04577100 1.22887400 0.05810700 C(Fragment=1) 0.03418800 -2.37691300 0.05973800 C(Fragment=1) 2.04384400 -1.23202500 0.05812100 C(Fragment=1) 1.94976900 -3.39693100 -0.57221600 C(Fragment=1) 4.11865100 -0.00320500 -0.10140700 C(Fragment=1) 5.89163100 -0.00459300 -1.46280200 C(Fragment=1) 6.17110700 -0.00481000 0.79312500 C(Fragment=1) -2.05748100 3.56643700 -0.09143500 N(Fragment=1) -2.27902000 3.95956000 -1.32153900 N(Fragment=1) -2.41709100 4.18980500 1.00516100 C(Fragment=1) -2.94049100 5.11493700 -1.44056800 C(Fragment=1) -3.07603000 5.34174600 0.81698700 N(Fragment=1) -3.34785400 5.82174100 -0.38970300 C(Fragment=1) -2.06303700 -3.56322800 -0.09144700 N(Fragment=1) -2.28518100 -3.95599900 -1.32155400 N(Fragment=1) -2.42362000 -4.18604300 1.00514400 C(Fragment=1) -2.94844600 -5.11034500 -1.44059300 C(Fragment=1) -3.08434800 -5.33695700 0.81696000 N(Fragment=1) -3.35691200 -5.81652200 -0.38973500 H(Fragment=1) 6.81215200 -0.00531200 1.64485000 H(Fragment=1) 6.30898700 -0.00492000 -2.44360500 H(Fragment=1) -3.39316800 5.89213500 1.67307600 H(Fragment=1) -3.14934300 5.48400000 -2.41849400 H(Fragment=1) -3.15786700 -5.47907700 -2.41852300 H(Fragment=1) -3.40234400 -5.88685900 1.67304400 H(Fragment=1) 2.46356500 4.28188600 -0.87525300 H(Fragment=1) -4.94867100 0.00386800 -0.92891600 H(Fragment=1) 2.45689700 -4.28569900 -0.87520000 Cu(Fragment=2) 0.02999100 -0.00005700 1.65151200 1 16 1.5 17 2.0 2 16 1.5 18 2.0 3 17 1.5 18 1.5 49 1.0 4 17 1.0 19 1.0 28 1.0 5 19 2.0 20 1.5 6 19 1.5 21 1.5 49 1.0 7 20 1.5 21 2.0 8 18 1.0 22 1.0 34 1.0 9 22 1.5 23 1.5 49 1.0 10 22 2.0 24 1.5 11 23 2.0 24 1.5 12 21 1.0 23 1.0 25 1.0 13 25 2.0 26 1.5 14 25 2.0 27 1.5 15 26 1.5 27 1.5 16 47 1.0 17 18 19 20 46 1.0 21 22 23 24 48 1.0 25 26 41 1.0 27 40 1.0 28 29 2.0 30 2.0 29 31 1.5 30 32 1.5 31 33 1.5 43 1.0 32 33 1.5 42 1.0 33 34 35 2.0 36 2.0 35 37 1.5 36 38 1.5 37 39 1.5 44 1.0 38 39 1.5 45 1.0 39 40 41 42 43 44 45 46 47 48 49 H C N 6-31+g* **** Cu 0 SDD **** Cu 0 SDD please can anyone help me with this because I've been trying to solve it for days! From owner-chemistry@ccl.net Mon Dec 21 12:47:00 2020 From: "Sergio Emanuel Galembeck segalemb++usp.br" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54238-201221124320-32275-pKi8iap8aZwzP0x7VbqH7g-.-server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Type: multipart/alternative; boundary="000000000000e1651b05b6fcfd41" Date: Mon, 21 Dec 2020 14:43:00 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb()usp.br] --000000000000e1651b05b6fcfd41 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hello, I am trying to calculate the binding energy of a complex, A---B, in a continuous solvent, but am not sure how I can do that. I tried the energy difference E(A---B) - E(A) - E(B), each species in a solvent cavity, but the result is very high. Can anyone give me a hit, please? Best regards, Sergio Sergio Emanuel Galembeck Computational Quantum Chemistry Laboratory Departamento de Qu=C3=ADmica - FFCLRP-USP Av. Bandeirantes, 3900 14040-901 - Ribeirao Preto-SP Brasil phone: +55(16)33153765 segalemb-x-usp.br --000000000000e1651b05b6fcfd41 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello,

= I am trying to calculate the binding energy of a complex, A---B, in a=C2=A0=
continuous=C2=A0solvent, but am not sure how I can do that. I tr= ied the
energy difference E(A---B) - E(A) - E(B), each species in= a solvent
cavity, but the result is very high.
Can any= one give me a hit, please?

Best regards,

Sergio

Ser= gio Emanuel Galembeck
Computational Quantum Chemistry= Laboratory
Departamento de Qu=C3=ADmica - FFCLRP-USP
Av.= Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasi= l

phone: +55(16)33153765
=
--000000000000e1651b05b6fcfd41-- From owner-chemistry@ccl.net Mon Dec 21 14:03:00 2020 From: "Anatoli Korkin korkin(!)nanoandgiga.com" To: CCL Subject: CCL: MD program for PC Message-Id: <-54239-201221112559-1949-4zD1IvDnHVA7hXWtGT4Xhw . server.ccl.net> X-Original-From: "Anatoli Korkin" Date: Mon, 21 Dec 2020 11:25:58 -0500 Sent to CCL by: "Anatoli Korkin" [korkin!=!nanoandgiga.com] Dear CCLers, Sometimes ago I sent a message about my new youtube channel "Atomic Scale Design for Newbies" with lessons (in English and in Russian) how to use some free molecular design programs (Avogadro, ArgusLab, SageMD and Fold.it at this time) on a level (I believe!) that it can be used in high schools: https://www.youtube.com/results?search_query=atomic+newbies I am open for collaboration in this area with those (programmers, educators, students, parents, ...) who are interested in the subject: introduction molecular design tools in high schools (it should work for underdrads as well). Modes of collaboration can be several, such as joint lessons (see examples in my channel) to software design including joint grant applications or work on existing projects where this topic fits. I am a freelancer but have affiliations with several universities, formal (ASU) and informal. This time I would appreciate an advice on classic MD program with following requirements to use to demonstrate some molecular dynamics phenomena to kids, e.g. diffusion and temperature. Of course, there are some existing demos, but a key here is to teach kids to design molecular systems themselves, which they would explore, like in a real lab experiments. The requirements to the program are: 1) work on Windows PC; 2) free; 3) simple to install and operate (set of simple "do that" instructions available); 4) does not require huge memory; 5) has its own GUI or easy to combine with some popular visualizers. If someone with programmer (experienced user) skills in this area is interested to help, it would be great. I would transform the knowledge to simple instructions in my lesson(s) with all acknowledges I can make. More broad collaboration can be established via ASDN.NET, which is advertised at CCL home page (Thanks, Jan!), but this is a separate topic. I have signed up to CCL but will appreciate personal emails as well to korkin{at} nanoandgiga.com Sincerely, Anatoli Korkin https://nanoandgiga.com/board/korkin.html From owner-chemistry@ccl.net Mon Dec 21 14:38:00 2020 From: "Herbert Fruchtl herbert.fruchtl-x-st-andrews.ac.uk" To: CCL Subject: CCL: Gaussian job keeps giving Rare condition:small coef for last iteration Message-Id: <-54240-201221134004-6085-wBzRzJXyANFlptQ3dmwg1g.:.server.ccl.net> X-Original-From: Herbert Fruchtl Content-Language: en-GB Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 21 Dec 2020 18:39:48 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl:st-andrews.ac.uk] You can try to add XQC to the list of keywords inside your "scf=" list. With ionic fragments you should also be careful about charges and multiplicities. I haven't looked at those in your input. Herbert On 20/12/2020 02:24, KamalEldeen Sobhy Nassar s-kamalsobhy ~ zewailcity.edu.eg wrote: > > Sent to CCL by: "KamalEldeen Sobhy Nassar" [s-kamalsobhy!=!zewailcity.edu.eg] > Hi! I'm kind of beginner in the field of computational chemistry and I'm > trying to optimize a system of copper ion with graphitic carbon nitride > quantum dot. the job converged at hartree fock level of theory but failed > to converge at DFT giving me this in the output file > " EnCoef did 100 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 9 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 10 forward-backward iterations > EnCoef did 4 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 2 forward-backward iterations > EnCoef did 3 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 3 forward-backward iterations > EnCoef did 5 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 8 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 6 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.112D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.926D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.453D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.103D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.433D-15 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.112D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: 0.157D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > Rare condition: small coef for last iteration: -0.343D-14 > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations > EnCoef did 100 forward-backward iterations" > my input file is > # opt M06/genECP Geom=Connectivity int=ultrafine > scf=(tight,noincfock,novaracc,maxcycle=150) > > Required > > 2 2 0 1 2 2 > N(Fragment=1) -3.32051400 1.18371200 -0.45017600 > N(Fragment=1) -3.32236500 -1.17853000 -0.45018000 > N(Fragment=1) -1.55877100 0.00121000 0.47102300 > N(Fragment=1) -1.34767900 2.31985300 0.10084500 > N(Fragment=1) 0.62809300 3.45015200 -0.41917300 > N(Fragment=1) 0.76877200 1.32268900 0.48160900 > N(Fragment=1) 2.67569700 2.27598300 -0.42329700 > N(Fragment=1) -1.35130200 -2.31774800 0.10084300 > N(Fragment=1) 0.76669100 -1.32385900 0.48162300 > N(Fragment=1) 0.62271500 -3.45110900 -0.41914700 > N(Fragment=1) 2.67213800 -2.28012300 -0.42326600 > N(Fragment=1) 2.68524800 -0.00208000 0.09950000 > N(Fragment=1) 4.56099000 -0.00355200 -1.33458600 > N(Fragment=1) 4.84528600 -0.00377300 0.99031000 > N(Fragment=1) 6.71434700 -0.00523600 -0.41743600 > C(Fragment=1) -3.93027200 0.00307000 -0.61021700 > C(Fragment=1) -2.10364300 1.15330400 0.04686100 > C(Fragment=1) -2.10545100 -1.15002400 0.04685900 > C(Fragment=1) 0.03790500 2.37687100 0.05972700 > C(Fragment=1) 1.95506100 3.39391100 -0.57225400 > C(Fragment=1) 2.04577100 1.22887400 0.05810700 > C(Fragment=1) 0.03418800 -2.37691300 0.05973800 > C(Fragment=1) 2.04384400 -1.23202500 0.05812100 > C(Fragment=1) 1.94976900 -3.39693100 -0.57221600 > C(Fragment=1) 4.11865100 -0.00320500 -0.10140700 > C(Fragment=1) 5.89163100 -0.00459300 -1.46280200 > C(Fragment=1) 6.17110700 -0.00481000 0.79312500 > C(Fragment=1) -2.05748100 3.56643700 -0.09143500 > N(Fragment=1) -2.27902000 3.95956000 -1.32153900 > N(Fragment=1) -2.41709100 4.18980500 1.00516100 > C(Fragment=1) -2.94049100 5.11493700 -1.44056800 > C(Fragment=1) -3.07603000 5.34174600 0.81698700 > N(Fragment=1) -3.34785400 5.82174100 -0.38970300 > C(Fragment=1) -2.06303700 -3.56322800 -0.09144700 > N(Fragment=1) -2.28518100 -3.95599900 -1.32155400 > N(Fragment=1) -2.42362000 -4.18604300 1.00514400 > C(Fragment=1) -2.94844600 -5.11034500 -1.44059300 > C(Fragment=1) -3.08434800 -5.33695700 0.81696000 > N(Fragment=1) -3.35691200 -5.81652200 -0.38973500 > H(Fragment=1) 6.81215200 -0.00531200 1.64485000 > H(Fragment=1) 6.30898700 -0.00492000 -2.44360500 > H(Fragment=1) -3.39316800 5.89213500 1.67307600 > H(Fragment=1) -3.14934300 5.48400000 -2.41849400 > H(Fragment=1) -3.15786700 -5.47907700 -2.41852300 > H(Fragment=1) -3.40234400 -5.88685900 1.67304400 > H(Fragment=1) 2.46356500 4.28188600 -0.87525300 > H(Fragment=1) -4.94867100 0.00386800 -0.92891600 > H(Fragment=1) 2.45689700 -4.28569900 -0.87520000 > Cu(Fragment=2) 0.02999100 -0.00005700 1.65151200 > > 1 16 1.5 17 2.0 > 2 16 1.5 18 2.0 > 3 17 1.5 18 1.5 49 1.0 > 4 17 1.0 19 1.0 28 1.0 > 5 19 2.0 20 1.5 > 6 19 1.5 21 1.5 49 1.0 > 7 20 1.5 21 2.0 > 8 18 1.0 22 1.0 34 1.0 > 9 22 1.5 23 1.5 49 1.0 > 10 22 2.0 24 1.5 > 11 23 2.0 24 1.5 > 12 21 1.0 23 1.0 25 1.0 > 13 25 2.0 26 1.5 > 14 25 2.0 27 1.5 > 15 26 1.5 27 1.5 > 16 47 1.0 > 17 > 18 > 19 > 20 46 1.0 > 21 > 22 > 23 > 24 48 1.0 > 25 > 26 41 1.0 > 27 40 1.0 > 28 29 2.0 30 2.0 > 29 31 1.5 > 30 32 1.5 > 31 33 1.5 43 1.0 > 32 33 1.5 42 1.0 > 33 > 34 35 2.0 36 2.0 > 35 37 1.5 > 36 38 1.5 > 37 39 1.5 44 1.0 > 38 39 1.5 45 1.0 > 39 > 40 > 41 > 42 > 43 > 44 > 45 > 46 > 47 > 48 > 49 > > H C N > 6-31+g* > **** > Cu 0 > SDD > **** > > Cu 0 > SDD > please can anyone help me with this because I've been trying to solve it > for days!> > -- Herbert Fruchtl Senior Scientific Computing Officer / HPC Administrator School of Chemistry, IT Services University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Dec 21 15:13:00 2020 From: "Marcel Swart marcel.swart===gmail.com" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54241-201221135959-14419-4uPjc7eEDbVpXaqBgAn7tw*_*server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Date: Mon, 21 Dec 2020 19:59:51 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart|-|gmail.com] --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable There was a poster on that during the #RSCPoster in March this year, by Celi= ne Nieuwland and Celia Fonseca Guerra: https://twitter.com/celinenieuwland/status/1234779421325844480?s=3D21 Desolvation, EDA, Solvation Easy. 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 21 Dec 2020, at 19:27, Sergio Emanuel Galembeck segalemb++usp.br wrote: >=20 > =EF=BB=BF > Hello, >=20 > I am trying to calculate the binding energy of a complex, A---B, in a=20 > continuous solvent, but am not sure how I can do that. I tried the > energy difference E(A---B) - E(A) - E(B), each species in a solvent > cavity, but the result is very high. > Can anyone give me a hit, please? >=20 > Best regards, >=20 > Sergio >=20 > Sergio Emanuel Galembeck > Computational Quantum Chemistry Laboratory > Departamento de Qu=C3=ADmica - FFCLRP-USP > Av. Bandeirantes, 3900 > 14040-901 - Ribeirao Preto-SP > Brasil >=20 > phone: +55(16)33153765 > segalemb=3D-=3Dusp.br > =3D --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable There was a poster on that during the #RSCP= oster in March this year, by Celine Nieuwland and Celia Fonseca Guerra:

Easy.

= Marcel Swart FRSC FYAE MAE, Prof. Dr.
ICREA Research Professor at University of Girona
Director of Institut de Qu=C3=ADmica C= omputacional i Cat=C3=A0lisi
=
Univ. Girona, Camp= us Montilivi (Ci=C3=A8ncies)
c/ Ma= ria Aur=C3=A8lia Capmany i Farn=C3=A9s, 69
1= 7003 Girona, Spain

www.marcelswart.eu
marcel.swart::g= mail.com

vCard
= addressbook://www.marcelswart.eu/MSwart.vcf
<= div class=3D"" style=3D"font-family: Arial; font-size: 12px; -webkit-text-si= ze-adjust: auto; font-variant-ligatures: normal; font-variant-position: norm= al; font-variant-numeric: normal; font-variant-alternates: normal; font-vari= ant-east-asian: normal; word-wrap: break-word; -webkit-nbsp-mode: space; lin= e-break: after-white-space;"><= br class=3D"">

On 21 Dec 2020, at 19:27, Sergio Emanuel Galembeck segalemb++usp.b= r <owner-chemistry::ccl.net> wrote:

=EF=BB=BF
Hello,

I am trying to calculate the binding= energy of a complex, A---B, in a 
continuous solvent, b= ut am not sure how I can do that. I tried the
energy difference E(= A---B) - E(A) - E(B), each species in a solvent
cavity, but the re= sult is very high.
Can anyone give me a hit, please?
Best regards,

Sergio

Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Qu=C3=AD= mica - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Rib= eirao Preto-SP
Brasil

phone: +55(16)33153= 765
=3D
= --Apple-Mail-9E89947D-6381-4D65-82C1-256C37035679-- From owner-chemistry@ccl.net Mon Dec 21 16:53:00 2020 From: "Pierre Archirel pierre.archirel ~~ universite-paris-saclay.fr" To: CCL Subject: CCL: Complexation energy in a solvent. Message-Id: <-54242-201221163950-19820-76FYkF3zUhGBDyEgFDRH2w*_*server.ccl.net> X-Original-From: Pierre Archirel Content-Type: multipart/alternative; boundary="------------61A16F3BF18F2A73CA444DB8" Date: Mon, 21 Dec 2020 22:39:43 +0100 MIME-Version: 1.0 Sent to CCL by: Pierre Archirel [pierre.archirel _ universite-paris-saclay.fr] This is a multi-part message in MIME format. --------------61A16F3BF18F2A73CA444DB8 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear colleague, In the case of non isomolecular reactions, like A+B -> AB, the PCM method (with continuous solvent) is very problematic, due to a poor balance in the translation and rotation entropies. One empirical way is to use the Wertz formula, which is often very efficient. I use it often with success, see for example: dx.doi.org/10.1021/jp2071524 P. Archirel et al. J. Phys. Chem. B 2012, 116, 1467−1481 and more recently: https://dx.doi.org/10.1021/acs.jpca.0c08038 J. Phys. Chem. A XXXX, XXX, XXX−XXX (you also may contact me directly if you need) Best wishes, Pierre Archirel, ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr > Hello, > > I am trying to calculate the binding energy of a complex, A---B, in a > continuous solvent, but am not sure how I can do that. I tried the > energy difference E(A---B) - E(A) - E(B), each species in a solvent > cavity, but the result is very high. > Can anyone give me a hit, please? > > Best regards, > > Sergio > > Sergio Emanuel Galembeck > Computational Quantum Chemistry Laboratory > Departamento de Química - FFCLRP-USP > Av. Bandeirantes, 3900 > 14040-901 - Ribeirao Preto-SP > Brasil > > phone: +55(16)33153765 > segalemb=-=usp.br -- ______________________________________________________________ Pierre Archirel Groupe Théosim: Théorie et Simulation Laboratoire de Chimie Physique Tel: 01 69 15 63 86 Bât 349 Fax: 01 69 15 61 88 91405 Orsay Cédex France pierre.archirel*o*universite-paris-saclay.fr ______________________________________________________________ --------------61A16F3BF18F2A73CA444DB8 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

 Dear colleague,
In the case of non isomolecular reactions, like A+B -> AB,
the PCM method (with continuous solvent) is very problematic,
due to a poor balance in the translation and rotation entropies.
One empirical way is to use the Wertz formula, which is often
very efficient.
I use it often with success, see for example:
dx.doi.org/10.1021/jp2071524
P. Archirel et al.
J. Phys. Chem. B 2012, 116, 1467−1481

and more recently:
https://dx.doi.org/10.1021/acs.jpca.0c08038
J. Phys. Chem. A XXXX, XXX, XXX−XXX

(you also may contact me directly if you need)
Best wishes,
Pierre Archirel,
 ICP universite Paris-Saclay, pierre.archirel:::universite-paris-saclay.fr


Hello,

I am trying to calculate the binding energy of a complex, A---B, in a 
continuous solvent, but am not sure how I can do that. I tried the
energy difference E(A---B) - E(A) - E(B), each species in a solvent
cavity, but the result is very high.
Can anyone give me a hit, please?

Best regards,

Sergio

Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Química - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasil

phone: +55(16)33153765


-- 

______________________________________________________________

 Pierre Archirel
 Groupe Théosim: Théorie et Simulation
 Laboratoire de Chimie Physique      Tel: 01 69 15 63 86
 Bât 349                             Fax: 01 69 15 61 88
 91405 Orsay Cédex
 France            pierre.archirel*o*universite-paris-saclay.fr
______________________________________________________________
--------------61A16F3BF18F2A73CA444DB8--