From owner-chemistry@ccl.net Thu Nov 20 15:30:01 2025
From: "CHris Lovallo clovallo:+:mtroyal.ca" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL: Heavy Atoms in GAMESS
Message-Id: <-55426-251120135301-19680-ro/PgI7VE2s8LG6IbgHlvw_+_server.ccl.net>
X-Original-From: "CHris  Lovallo" <clovallo-,-mtroyal.ca>
Date: Thu, 20 Nov 2025 13:52:56 -0500


Sent to CCL by: "CHris  Lovallo" [clovallo,mtroyal.ca]
I have been trying to run calculations on ultraheavy atoms (Ts, Og) in GAMESS. 
I've been able to find ECPs for these elements, and they read in correctly. 
However, I cannot get past the guess stage. 

I know that HUCKEL only works up to Rn, but even HCORE bombs out with a message 
basically saying that Z cannot be greater than 103. I tried to get around that 
by doing a calculation on Rn, and then using GUESS=MOREAD, but I still get the 
same problem.

Due to the vagaries of my workplace, I can only use the pre-compiled binaries 
for Windows (I know...) Is there a way around this, or am I simply hooped? 
Thanks in advance for any help you can provide.

Chris