From owner-chemistry@ccl.net Fri Nov 22 01:30:00 2024 From: "Vitaly Vitalievich vvchaban]^[gmail.com" To: CCL Subject: CCL:G: Gaussian error - TDA calculation Message-Id: <-55256-241122012857-2786-kj4ukyes7vJPH4kXa4d9LQ-,-server.ccl.net> X-Original-From: Vitaly Vitalievich Content-Type: multipart/alternative; boundary="000000000000001a4e06277a7fa5" Date: Fri, 22 Nov 2024 08:27:38 +0200 MIME-Version: 1.0 Sent to CCL by: Vitaly Vitalievich [vvchaban^^^gmail.com] --000000000000001a4e06277a7fa5 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Hello - It should mean exactly what is written, and this is a common output in Gaussian for big systems. We do not worry. VV On Thu, Nov 21, 2024 at 8:29=E2=80=AFPM Joseane Santos Almeida joseanealmei= da%a% id.uff.br wrote: > > Sent to CCL by: "Joseane Santos Almeida" [joseanealmeida~!~id.uff.br] > Hello, everyone > > It is my first time doing TDA calculations and I got this warning: > Warning!!: The largest alpha MO coefficient is 0.13799188D+03 > > My system is a Iron complex and the TD calculation converged in the end. > However, I did not understand if I should worry about it. The basis set I > am > using is 6-311+g(d,p). > > Please, Could someone explain it to me? > > SANTOS ALMEIDA, Joseane. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000001a4e06277a7fa5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hello -

It should mean exactly=C2=A0what is written= , and this is a common output in Gaussian for big systems.=C2=A0

We do not wo= rry.

VV


On Thu, Nov 21, 202= 4 at 8:29=E2=80=AFPM Joseane Santos Almeida joseanealmeida%a%id.uff.br <owner-chemistry . ccl.net> wrote:

Sent to CCL by: "Joseane Santos Almeida" [joseanealmeida~!~id.uff.br]<= br> Hello, everyone

It is my first time doing TDA calculations and I got this warning:
=C2=A0Warning!!: The largest alpha MO coefficient is=C2=A0 0.13799188D+03
My system is a Iron complex and the TD calculation converged in the end. However, I did not understand if I should worry about it. The basis set I a= m
using is 6-311+g(d,p).

Please, Could someone explain it to me?

SANTOS ALMEIDA, Joseane. <joseanealmeida(a)id.uff.br>



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