PerkinElmer Informatics Support Forum
Decrease font size
Increase font size
Topic Title: big molecules - error in spectra + gaussian
Topic Summary:
Created On: 10/10/2009 12:22 AM
Status Post and Reply
Linear : Threading : Single : Branch
Topic Tools Topic Tools
View topic in raw text format. Print this topic.
 10/10/2009 12:22 AM
User is offline View Users Profile Print this message


stavpal

Posts: 3
Joined: 10/8/2009

In chembio 3d when I try to get the spectrum (UV/Vis for example) with Gaussian regarding large molecules (for example beta-carotene) it errors out at some point. I'm using the default settings (Method: HF, Basis set 6-31G, Wave function: R-closed shell). Is there a way to get an approximation of the spectrum or not? Thanks in advance

FuseTalk Basic Edition v4.0 - © 1999-2019 FuseTalk Inc. All rights reserved.