CCL:G: problem with PCM in g03
- From: "Mariusz Radon"
<mariusz.radon{=}gmail.com>
- Subject: CCL:G: problem with PCM in g03
- Date: Sat, 25 Feb 2006 21:10:07 +0100
Sent to CCL by: "Mariusz Radon" [mariusz.radon#gmail.com]
Hi, in my last mail input and output included met some problems with
format conversions. Here is a plain-text version -- hope will be more
readable this time:)
INPUT:
#P B3LYP/Gen UHF SCF=(Fermi,Sleazy) SCRF(PCM,Solvent=H2O) Guess=Read
#Integral(Grid=SG1)
#P GFINPUT IOP(6/7=3) Symmetry(PG=Cs,Follow) Opt(loose)
OUTPUT:
Polarizable Continuum Model (PCM)
=================================
Model : PCM.
Atomic radii : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation : None.
Solution method : Matrix inversion.
Cavity : GePol (RMin=0.200 OFac=0.890).
Default sphere list used, NSphG= 27.
Tesserae with average area of 0.200 Ang**2.
1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0).
Cavity 1st derivative terms included.
Solvent : Water, Eps= 78.390000.
------------------------------------------------------------------------------
Using symmetry in molecular cavity generation.
AdVTs1: ISph= 281 is engulfed by JSph= 284 but Ae( 281) is not yet zero!
Error termination via Lnk1e in /usr/local/g03/l301.exe at Thu Feb 23
23:54:12 2006.
Job cpu time: 0 days 7 hours 6 minutes 27.8 seconds.
File lengths (MBytes): RWF= 674 Int= 0 D2E= 0 Chk=
23 Scr= 1
Anyway, what is the reason of the crash? Any ideas appreciated.
--
Mariusz Rado\'n
e-mail: mradon/at/chemia.uj.edu.pl
e-mail & im: mariusz.radon/at/gmail.com