From owner-chemistry@ccl.net Thu Dec 29 06:19:01 2016 From: "Gabriele Mogni gabriele.mogni===gmail.com" To: CCL Subject: CCL: New Facebook group on Computational Science topics Message-Id: <-52569-161229061718-15215-IT5yU+aQlyxYptlx98PlNA^_^server.ccl.net> X-Original-From: "Gabriele Mogni" Date: Thu, 29 Dec 2016 06:17:17 -0500 Sent to CCL by: "Gabriele Mogni" [gabriele.mogni]![gmail.com] Hello, I decided to create a new facebook group to promote discussions on computational science topics which you can find at the following link and which I would be very glad if you could join: https://www.facebook.com/groups/695639740618486/ I hope that this group will then eventually serve as a launching pad for the creation of a proper network consultancy website for computational science and engineering projects where researchers active in this field can work (either paid or voluntarily depending on the offer) as freelance independent consultants on individual short-term projects of their choice proposed on the network by various companies, laboratories or research groups. Let me know in the group your opinion on this network consultancy project which I'm exploring at the moment. Many thanks, Gabriele Mogni From owner-chemistry@ccl.net Thu Dec 29 16:42:01 2016 From: "Cina Foroutan-Nejad canyslopus##yahoo.co.uk" To: CCL Subject: CCL:G: A problem with frequency calculations by Gaussian Message-Id: <-52570-161229164039-19967-oOPrPdHOwcfrMVioBwlxvg(0)server.ccl.net> X-Original-From: "Cina Foroutan-Nejad" Date: Thu, 29 Dec 2016 16:40:37 -0500 Sent to CCL by: "Cina Foroutan-Nejad" [canyslopus{}yahoo.co.uk] Dear all: I am randomly getting an error while computing frequencies of an endohedral [70]fullerene at B97D3/def2svp level by Gaussian 09 rev.D01 installed on a machine with a Linux operating system. Sometimes everything is absolutely fine but sometimes instead of force constants, frequencies, and zero-point energies I get just "NaN" in the output file. Here is an example of a frequency: Frequencies -- NaN NaN NaN Red. masses -- NaN NaN NaN Frc consts -- NaN NaN NaN IR Inten -- NaN NaN NaN Atom AN X Y Z X Y Z X Y Z 1 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN 2 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN 3 6 NaN NaN NaN NaN NaN NaN NaN NaN NaN .. Have you ever had the same problem? If yes, could you solve it? It might be helpful to know that my system contains a heavy atom that I use an ECP basis set for it. Furthermore, currently I am using ultrafine integration grid. I am looking forward to hearing from you. Happy new year (in advance!) Cina