From owner-chemistry@ccl.net Sun Jul 22 23:23:00 2018 From: "Lars Goerigk lars.goerigk:-:unimelb.edu.au" <owner-chemistry:server.ccl.net> To: CCL Subject: CCL: PBE for inorganic chemistry Message-Id: <-53404-180722213549-30501-SAsFFDOgJIc8n708ZniT8Q:server.ccl.net> X-Original-From: Lars Goerigk <lars.goerigk^unimelb.edu.au> Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_DCFE5517D0CA437DB7E0695BB940DE90unimelbeduau_" Date: Mon, 23 Jul 2018 01:35:31 +0000 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk%%unimelb.edu.au] --_000_DCFE5517D0CA437DB7E0695BB940DE90unimelbeduau_ Content-Type: text/plain; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Hi Grigory, the big problem of having a zoo of DFT approximations is that it=92s hard t= o follow the literature for some and that many users therefore rely on popu= lar approaches. B3LYP and PBE are definitely two examples of the latter str= ategy. While the aforementioned =93Chemist=92s guide to DFT" is definitely a must-= read for people new to the field, the applications in the second half of th= at book are based on what people knew in the early 2000s. A lot has changed= since then and a lot of progress has been made. I therefore recommend these two papers from last year that can be considere= d as some of the largest DFT benchmark studies conducted for thermochemistr= y, kinetics and noncovalent interactions. I suggest to use them for guidanc= e. 1) Mol. Phys. 2017, 115, 2315. (Open Access) 2) Phys. Chem. Chem. Phys. 2017, 19, 32184 (Open Access) In a nutshell, there is no reason why PBE or B3LYP should be used in routin= e thermochemistry applications any more. If possible, double hybrids should= be used and if that is not feasible, any of the hybrids recommended in the= aforementioned papers. The story may be a bit different for transition met= al complexes, but overall the above recommendations could be used as a star= ting point in my opinion. Regarding double hybrids, most programs have effi= cient implementations of the resolution-of-the-identity MP2, and we run dou= ble hybrid applications routinely with large basis sets (usually QZ) and sy= stems with up to 50-80 atoms without any real problems. Some double hybrids= even scale N^4 is a Laplace transform algorithm is used. It is also important to use approaches that properly describe London disper= sion (even for geometries, reaction energies etc.), and I recommend DFT-D3(= BJ) or any of VV10-type van-der-Waals variants (sometimes called DFT-NL, so= metimes used with the suffix =93-V=94 as in Head-Gordon=92s B97M-V etc.). Note that despite popular belief, dispersion corrections should also be use= d for Minnesota functionals (both for equilibrium and non-equilibrium struc= tures): 3) J. Phys. Chem. Lett. 2015, 6, 3891. 4) J. Chem. Theory Comput. 2016, 12, 4303. 5) Ref. 2 from above Finally, do not fall into the B3LYP/6-31G* =93trap" as many DFT users still= do in joint experimental-computational collaborations: 6) J. Org. Chem. 2012, 77, 10824. I hope this helped. Cheers, Lars Dr Lars Goerigk | Lecturer Melbourne Centre for Theoretical & Computational Chemistry School of Chemistry | The University of Melbourne Victoria 3010 | Australia Website: http://goerigk.chemistry.unimelb.edu.au<http://goerigk.chemistry.u= nimelb.edu.au/> Follow me on Twitter: https://twitter.com/lgoer_compchem On 18 Jul 2018, at 3:51 am, Grigoriy Zhurko reg_zhurko.=-=.chemcraftprog.com<= http://chemcraftprog.com> <owner-chemistry=-=ccl.net<mailto:owner-chemistry=-=c= cl.net>> wrote: Sent to CCL by: Grigoriy Zhurko [reg_zhurko**chemcraftprog.com<http://chemc= raftprog.com>] I have heard that the PBE functional is often appropriate for inorganic che= mistry, while the B3LYP one is usually better for organic chemistry. Can yo= u help me find publications, in which the advantages of PBE for computing i= norganic molecules is described (for citing)? Grigoriy Zhurko https://chemcraftprog.com/<https://chemcraftprog.com/> -=3D This is automatically added to each message by the mailing script =3D-E-mail to subscribers: CHEMISTRY=-=ccl.net<mailto:CHEMISTRY=-=ccl.net> or use:<http://www.ccl.net/cgi-bin/= ccl/send_ccl_message> E-mail to administrators: CHEMISTRY-REQUEST=-=ccl.net<mailto:CHEMISTRY-REQUES= T=-=ccl.net> or use<http://www.ccl.net/cgi-bin/= ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml<http://www.ccl.net/chemistry/s= ub_unsub.shtml<http://www.ccl.net> Job: http://www.ccl.net/jobs<http://www.ccl.net/jobs<htt= p://server.ccl.net/chemistry/announcements/conferences/<http://= www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt<http://www.ccl.net/spammers.txt<http://www.ccl.ne= t/chemistry/aboutccl/instructions/> --_000_DCFE5517D0CA437DB7E0695BB940DE90unimelbeduau_ Content-Type: text/html; charset=WINDOWS-1252 Content-ID: <E921ADECD16D2B4091B22C00EF36BFC9=-=ausprd01.prod.outlook.com> Content-Transfer-Encoding: quoted-printable <html> <head> <meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3DWindows-1= 252"> </head> <body style=3D"word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-lin= e-break: after-white-space;"> <span style=3D"font-size: 14px;">Hi Grigory,</span> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">the big problem of having a zoo of DF= T approximations is that it=92s hard to follow the literature for some and = that many users therefore rely on popular approaches. B3LYP and PBE are def= initely two examples of the latter strategy.</span></div> <div><span style=3D"font-size: 14px;">While the aforementioned =93Chemist= =92s guide to DFT" is definitely a must-read for people new to the fie= ld, the applications in the second half of that book are based on what= people knew in the early 2000s. A lot has changed since then and a lot of progress has been made.</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">I therefore recommend these two paper= s from last year that can be considered as some of the largest DFT benchmar= k studies conducted for thermochemistry, kinetics and noncovalent interacti= ons. I suggest to use them for guidance.</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">1) <i>Mol. Phys.</i> <b>201= 7</b>, <i>115</i>, 2315. (Open Access)</span></div> <div><span style=3D"font-size: 14px;">2) <span style=3D"font-style: italic;= ">Phys. Chem. Chem. Phys. </span><b>2017</b>, <i>19</i>, 32184 (Open Access)</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">In a nutshell, there is no reason why= PBE or B3LYP should be used in routine thermochemistry applications any mo= re. If possible, double hybrids should be used and if that is not feasible,= any of the hybrids recommended in the aforementioned papers. The story may be a bit different for trans= ition metal complexes, but overall the above recommendations could be used = as a starting point in my opinion. Regarding double hybrids, most programs = have efficient implementations of the resolution-of-the-identity MP2, and we run double hybrid applications = ;routinely with large basis sets (usually QZ) and systems with up= to 50-80 atoms without any real problems. Some double hybrids even sc= ale N^4 is a Laplace transform algorithm is used.</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">It is also important to use approache= s that properly describe London dispersion (even for geometries, reaction e= nergies etc.), and I recommend DFT-D3(BJ) or any of VV10-type van-der-Waals= variants (sometimes called DFT-NL, sometimes used with the suffix =93-V=94 as in Head-Gordon=92s B97M-V etc.)= .</span></div> <div><span style=3D"font-size: 14px;">Note that despite popular belief, dis= persion corrections should also be used for Minnesota functionals (both for= equilibrium and non-equilibrium structures):</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">3) <i>J. Phys. Chem. Lett.</i>&n= bsp;<b>2015</b>, <i> 6</i>, 3891. </span></div> <div><span style=3D"font-size: 14px;">4) <i>J. Chem. Theory Comput.</i= > <b>2016</b>, <i>12</i>, 4303.</span></div> <div><span style=3D"font-size: 14px;">5) Ref. 2 from above</span></div> <div><span style=3D"font-size: 14px;"><br> </span></div> <div><span style=3D"font-size: 14px;">Finally, do not fall into the B3= LYP/6-31G* =93trap" as many DFT users still do in joint experimen= tal-computational collaborations:</span></div> <div><span style=3D"font-size: 14px;">6) <em>J. Org. Chem.</em> <= strong>2012</strong>, <em>77</em>, 10824.</span></div> <div><br> </div> <div> <div apple-content-edited=3D"true"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal= ; font-weight: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: aft= er-white-space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal= ; font-weight: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x;"> <span style=3D"font-size: 14px;">I hope this helped.</span></div> <div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal= ; font-weight: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x;"> <span style=3D"font-size: 14px;"><br> </span></div> <div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal= ; font-weight: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x;"> <span style=3D"font-size: 14px;">Cheers,</span></div> <div style=3D"color: rgb(0, 0, 0); font-style: normal; font-variant: normal= ; font-weight: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x;"> <span style=3D"font-size: 14px;">Lars</span><br class=3D"Apple-interchange-= newline"> <br> </div> <div style=3D"font-size: 12px; font-family: Helvetica; color: rgb(0, 0, 0);= font-variant: normal; letter-spacing: normal; line-height: normal; orphans= : auto; text-align: start; text-indent: 0px; text-transform: none; white-sp= ace: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0p= x;"> <span style=3D"font-size: 14px;"><b>Dr L</b></span><span style=3D"font-size= : 14px;"><b>ars Goerigk </b>|</span> <span style=3D"font-size: 14= px;">Lecturer </span></div> <div style=3D"font-size: 12px; font-family: Helvetica; color: rgb(0, 0, 0);= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px;"> Melbourne Centre for Theoretical & Computational Chemistry</div> <div style=3D"font-size: 12px; font-family: Helvetica; color: rgb(0, 0, 0);= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px;"> School of Chemistry | The University of Melbourne</div> <div style=3D"font-size: 12px; font-family: Helvetica; color: rgb(0, 0, 0);= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px;"> Victoria 3010 | Australia</div> <div style=3D"font-size: 12px; font-family: Helvetica; color: rgb(0, 0, 0);= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px;"> <i>Website: </i><a href=3D"http://goerigk.chemistry.unimelb.edu.au/">h= ttp://goerigk.chemistry.unimelb.edu.au</a></div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> <div style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-= nbsp-mode: space; 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text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; t= ext-align: start; text-indent: 0px; text-transform: none; white-space: norm= al; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-w= rap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-= space;"> <div style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;= font-style: normal; font-variant: normal; font-weight: normal; letter-spac= ing: normal; line-height: normal; orphans: auto; text-align: start; text-in= dent: 0px; text-transform: none; white-space: normal; widows: auto; word-sp= acing: 0px; -webkit-text-stroke-width: 0px;"> <i>Follow me on Twitter: </i><a href=3D"https://twitter.com/lgoer_comp= chem">https://twitter.com/lgoer_compchem</a></div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> </div> <br style=3D"color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; = font-style: normal; font-variant: normal; font-weight: normal; letter-spaci= ng: normal; line-height: normal; orphans: auto; text-align: start; text-ind= ent: 0px; text-transform: none; white-space: normal; widows: auto; word-spa= cing: 0px; -webkit-text-stroke-width: 0px;"> <br class=3D"Apple-interchange-newline"> </div> </div> </div> </div> <br> <div> <div>On 18 Jul 2018, at 3:51 am, Grigoriy Zhurko reg_zhurko.=-=.<a href=3D"ht= tp://chemcraftprog.com">chemcraftprog.com</a> <<a href=3D"mailto:owner-c= hemistry=-=ccl.net">owner-chemistry=-=ccl.net</a>> wrote:</div> <br class=3D"Apple-interchange-newline"> <blockquote type=3D"cite"> <div><br> Sent to CCL by: Grigoriy Zhurko [reg_zhurko**<a href=3D"http://chemcraftpro= g.com">chemcraftprog.com</a>]<br> I have heard that the PBE functional is often appropriate for inorganic che= mistry, while the B3LYP one is usually better for organic chemistry. Can yo= u help me find publications, in which the advantages of PBE for computing i= norganic molecules is described (for citing)?<br> <br> Grigoriy Zhurko<br> <a href=3D"https://chemcraftprog.com/">https://chemcraftprog.com/</a><br> <br> <br> <br> -=3D This is automatically added to each message by the mailing script =3D-= <br<br=<br<br> <br> E-mail to subscribers: <a href=3D"mailto:CHEMISTRY=-=ccl.net">CHEMISTRY=-=ccl.n= et</a> or use:<br> <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.= net/cgi-bin/ccl/send_ccl_message</a><br> <br> E-mail to administrators: <a href=3D"mailto:CHEMISTRY-REQUEST=-=ccl.net">CHEM= ISTRY-REQUEST=-=ccl.net</a> or use<br> <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.= net/cgi-bin/ccl/send_ccl_message</a><br> <br<br> <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net= /chemistry/sub_unsub.shtml</a><br> <br> Before posting, check wait time at: <a href=3D"http://www.ccl.net"> http://www.ccl.net</a><br> <br> Job: <a href=3D"http://www.ccl.net/jobs"> http://www.ccl.net/jobs</a> <br> Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/confe= rences/"> http://server.ccl.net/chemistry/announcements/conferences/</a><br> <br> Search Messages: <a href=3D"http://www.ccl.net/chemistry/searchccl/index.sh= tml"> http://www.ccl.net/chemistry/searchccl/index.shtml</a><br> <br<br> <a href=3D"http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt= </a><br> <br> RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/"> http://www.ccl.net/chemistry/aboutccl/instructions/</a><br> <br> </div> </blockquote> </div> <br> </div> </body> </html> --_000_DCFE5517D0CA437DB7E0695BB940DE90unimelbeduau_--