Subject: ccl: G98 Unable to match L and R vectors in BiOrth.

From: "Martijn Zwijnenburg" <M.A.Zwijnenburg^at^tnw.tudelft.nl>
Date: Fri, 25 Jun 2004 11:46:49 +0200

Hi,

I'm running a TDDFT calc (using the TD keyword in G98, for input file 
see below) on a small silica cluster. I've done similar calcs for similar 
systems which always worked nicely, but this one fails with the 
following error message:

Iteration     7 Dimension    96
 CISAX:  IP=  1 NPass=   4 NMax=   3.
 CISAX will form   3 AO SS matrices at one time.
 NMat=  3 NSing=  3.
 NMat=  3 NSing=  3.
 NMat=  3 NSing=  0.
 NMat=  3 NSing=  0.
 CISAX:  IP=  1 NPass=   4 NMax=   3.
 CISAX will form   3 AO SS matrices at one time.
 NMat=  3 NSing=  3.
 NMat=  3 NSing=  3.
 NMat=  3 NSing=  0.
 NMat=  3 NSing=  0.
 Unable to match L and R vectors in BiOrth.
 Error termination via Lnk1e in /opt/g98/g98/l914.exe.
 Job cpu time:  0 days 19 hours  9 minutes 51.6 seconds.
 File lengths (MBytes):  RWF=  530 Int=    0 D2E=    0 Chk=   37 Scr=    
1
 
Could somebody please explain me what is going wrong?

Thanks in advance

Martijn Zwijnenburg

----------------------------------------------------------------------------------------------
input file:

%chk=Si10O20_diamond_TD
#P trackio
# GFINPUT IOP(6/7=3)
# B3LYP/6-31G*
# TD(50-50)
# geom=check
# guess=check
# density=current
# fcheck=all
# nosymm

Gaussian job
Si10O20_diamond_TD

0 1