From owner-chemistry@ccl.net Sat Apr  6 14:02:00 2019
From: "Jacob Berenbeim jacob.berenbeim*|*york.ac.uk" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: G09-Excessive mixing of frozen core and valence orbitals
Message-Id: <-53671-190406061912-13279-DMRhehuD5J41tA861Usb5Q-*-server.ccl.net>
X-Original-From: "Jacob  Berenbeim" <jacob.berenbeim_+_york.ac.uk>
Date: Sat, 6 Apr 2019 06:19:10 -0400


Sent to CCL by: "Jacob  Berenbeim" [jacob.berenbeim###york.ac.uk]
I'm getting inconsistent results with TD-DFT calculations performed on organic alkali M+(Na+, K+, Rb+) clusters. These systems have previously been optimized and confirmed to be minima at the wb97xd/defsvp level using Gaussian 09. A small number of my low energy cluster structures are terminating early when running TD-DFT from these optimized chk files at the same computational level. I've included the termination dialog below. I'm not using a pseudo potential for most of the terminating cases. I'd appreciate any advice or tips.

Input header
-------------------------------------
%chk=OB_K_18_TD.chk
%nprocshared=4 
%mem=28800MB 
#p td=(nstates=50) wb97xd/ChkBasis maxdisk=16000MB geom=allcheck

Output file
------------------------------------- 
Largest valence mixing into a core orbital is  3.49D-01
 Largest core mixing into a valence orbital is  5.24D-01
 Excessive mixing of frozen core and valence orbitals.
 Error termination via Lnk1e in /opt/apps/easybuild/software/chem/Gaussian/G09d01/l801.exe at Sat Apr  6 09:12:37 2019.
 Job cpu time:       0 days  0 hours  3 minutes 27.5 seconds.
 File lengths (MBytes):  RWF=     36 Int=      0 D2E=      0 Chk=      6 Scr=      1


Regards,
Jacob Berenbeim