From owner-chemistry@ccl.net Thu Jun 2 07:40:01 2022 From: "Marcel Swart marcel.swart[-]gmail.com" To: CCL Subject: CCL: DFT Popularity Poll 2022 Message-Id: <-54720-220602073917-25671-aQUa0IikKpJmmXOjpmUtZw]*[server.ccl.net> X-Original-From: "Marcel Swart" Date: Thu, 2 Jun 2022 07:39:16 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart|a|gmail.com] It is time for the 2022 edition of the DFT Popularity Poll!! General info and results 2021 edition: https://www.marcelswart.eu/dft-poll/ 2022 edition of the DFT Poll: https://bit.ly/DFTPoll2022 Marcel Swart On behalf of Matthias Bickelhaupt and Miquel Duran Marcel Swart ICREA Professor at University of Girona (UdG) Director of Institut de Qumica Computacional i Catlisi, UdG Univ. Girona, Campus Montilivi (Cincies) c/ M.A. Capmany i Farns, 69 17003 Girona, Spain www.marcelswart.eu marcel.swart[#]gmail.com From owner-chemistry@ccl.net Thu Jun 2 11:10:01 2022 From: "Nikunj Kumar nkk749 : gmail.com" To: CCL Subject: CCL: How to manually define new solvent in SMD calculation in ORCA Message-Id: <-54721-220602105824-12571-+OGPZ3tyB33lOFEPC0SX7Q_._server.ccl.net> X-Original-From: "Nikunj Kumar" Date: Thu, 2 Jun 2022 10:58:23 -0400 Sent to CCL by: "Nikunj Kumar" [nkk749*gmail.com] Dear all, I am trying to do the SMD calculation in the ORCA using HFIP solvent which is not in the SMD solvent list. Below is my input file for SMD calculation. %CPCM SMD TRUE SMDSOLVENT soln 1.625625 soln25 16.7 sola 1.96 solb 0.00 solg 23.23 solc 0.00 solh 0.60 END By submitting the job I am getting the error Invalid assignment in CPCM block line 5 : Last token : SOLN Can someone please help with this? From owner-chemistry@ccl.net Thu Jun 2 15:33:01 2022 From: "Yury Minenkov yury.minenkov:_:gmail.com" To: CCL Subject: CCL: How to manually define new solvent in SMD calculation in ORCA Message-Id: <-54722-220602153019-26795-Eukia90UMSS9johhVk2CcA^^^server.ccl.net> X-Original-From: Yury Minenkov Content-Type: text/plain; charset="UTF-8" Date: Thu, 2 Jun 2022 22:30:03 +0300 MIME-Version: 1.0 Sent to CCL by: Yury Minenkov [yury.minenkov__gmail.com] Dear Nikunj, If I remember correctly, you have to specify any internal SMD solvent after SMDSOLVENT, i.e.: SMDSOLVENT "METHANOL" Also, you should provide epsilon = .. Refrac = .. I think you can retrieve these values for your solvent from any reference compendium like springer materials, etc. I hope this helps. Thank you! With kind regards, Yury On Thu, Jun 2, 2022 at 7:23 PM Nikunj Kumar nkk749 : gmail.com wrote: > > > Sent to CCL by: "Nikunj Kumar" [nkk749*gmail.com] > Dear all, > > I am trying to do the SMD calculation in the ORCA using HFIP solvent which is > not in the SMD solvent list. Below is my input file for SMD calculation. > %CPCM SMD TRUE > SMDSOLVENT > soln 1.625625 > soln25 16.7 > sola 1.96 > solb 0.00 > solg 23.23 > solc 0.00 > solh 0.60 > END > > > By submitting the job I am getting the error Invalid assignment in CPCM block > line 5 : > Last token : SOLN > > Can someone please help with this?> >