From owner-chemistry@ccl.net Tue Jul 14 14:38:00 2020 From: "Deepu George deepugeorge16{:}iisertvm.ac.in" To: CCL Subject: CCL: NICS (Nucleus Independent Chemical Shift) question Message-Id: <-54140-200714063947-25797-+HYavO4INdT/lRXwO/e+nQ++server.ccl.net> X-Original-From: Deepu George Content-Type: multipart/alternative; boundary="000000000000aa7fbc05aa646ce7" Date: Tue, 14 Jul 2020 16:09:25 +0530 MIME-Version: 1.0 Sent to CCL by: Deepu George [deepugeorge16.:.iisertvm.ac.in] --000000000000aa7fbc05aa646ce7 Content-Type: text/plain; charset="UTF-8" Hi, In the NICS calculation of an optimised crystal which contain Iodine atom as substituent, I used a generated basis set which worked for the same crystal's geometry optimisation. But when I ran the NICS calculation it was showing error "Found a floating point number as input". I would be really grateful if someone could point me in a functional direction. Sincerely Deepu George --000000000000aa7fbc05aa646ce7 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi,
=C2=A0 =C2=A0In= =C2=A0 the NICS calculation of an optimised crystal which contain Iodine at= om as substituent, I used=C2=A0 a generated basis set which worked for the = same crystal's geometry optimisation. But when I ran the NICS calculati= on it was showing error "Found a floating point number as input".= =C2=A0
I would be really grateful if someone could point me in a = functional direction.

=C2=A0Sincerely
Deepu George


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