UT theoretical chemistry code forum

Thank you very much! This is the update file. I appreciate you can help me solve this problem.

Dear graeme, In this CINEB calculation, I have calculated IS and FS strcuctures with all atom relaxed. In the TS search, in order to calculate it fast, I have fixed partial atoms. In the resulte, the force and energy are not convergence. In 03 file, the geomtry is not on the trajactory of TS. Could ...

Dear all, I have calculated the reactant and product, the ground state is ISPIN=2. When i continue to search the transition sate, the ISPIN should be set 2? why ? I have calculated it for four days, it does not finish. The relaxed atoms are 40,only one Fe atom and others are C and O atoms.The follow...

I have calculated the organic molecular interact with SiCNR. They have π-π interaction. I choose two stable structures ,then I want to find the saddle point between them. First I insert 4 images, the results reveal 02 image is the highest energy. I choose the 02 and 03 structures, then insert 4 imag...

I donot set the parameter EDIFFG that the default value is EDIFF*10 in the CINEB calculation. So the search TS process is wrong. I have a test with a molecular, the TS energy is nearly equal between EDIFFG=-0.01 and EDIFFG=EDIFF*10. I donot know why? If there is a default force convergence criterion...

Thank you for your reply. I have another question ,In the CINEB calculation the parameter EDIFFG is must be set negtive?

Hi everyone, I am a newer using NEB method to search TS. I choose vinyl alcohol (CH2CHOH) that transforms to acetaldehyde (CH3CHO) as a example to learn how to search TS. I have a few questions. 1、I insert 8 image between initial and final states calculating with CINEB, then using the highest energy...