CCL: dissenting results
- From: "Lukman Olawale Olasunkanm"
<waleolasunkanmi=-=gmail.com>
- Subject: CCL: dissenting results
- Date: Tue, 1 Feb 2011 08:42:52 -0500
Sent to CCL by: "Lukman Olawale Olasunkanm"
[waleolasunkanmi#,#gmail.com]
Hello everyone,
I usually run my MOPAC job twice: first for ordinary optimization from which I
normally get the GNORM value ( and H.O.F., dipole moments, HOMO-LUMO, COSMOS
Area and volume etc.), and second for the thermo values (with the specified
value of the GNORM using the LET keyword). I discovered that the values got for
the common parameters like H.O.F, dipole moments etc. in both cases differ.
What can you advise me to do please?
Thank you