CCL:G: Question for solvent field calcauation
- From: "Sue L" <chsue2004*o*yahoo.com>
- Subject: CCL:G: Question for solvent field calcauation
Sent to CCL by: "Sue L" [chsue2004:+:yahoo.com]
Hi,
I run a cpcm (CH3CN) calculation in Gaussian 03 for a molecule with the D2d
symmetry. However, the calculation terminated abnormally with the following
error message.
Using symmetry in molecular cavity generation.
AdVTs1: ISph= 839 is engulfed by JSph= 847 but Ae( 839) is not yet zero!
Error termination via Lnk1e in /fs/home/app/g03c02/g03/l301.exe
I found that there is a NOSYMMCAV keyword from Gaussian manual, which allows the
calculation not imposing the molecular symmetry to the cavity. SymmCav is the
default. I run a cpcm calulation by using NOSYMMCAV keyword. The calculation
normally terminated. However, I found the following warning messages in the
output.
Warning! D(1802,1954)=0.40657557D+02 is big!
D(1802,1802)=0.27113016D+02 D(1954,1954)=0.46253648D+02
Warning! D(1812,1963)=0.40657557D+02 is big!
D(1812,1812)=0.27113016D+02 D(1963,1963)=0.46253648D+02
Warning! D(1954,1802)=0.40657557D+02 is big!
D(1954,1954)=0.46253648D+02 D(1802,1802)=0.27113016D+02
Warning! D(1963,1812)=0.40657557D+02 is big!
D(1963,1963)=0.46253648D+02 D(1812,1812)=0.27113016D+02
Does anyone know whether the NOSYMMCAV is required in the solvent field
calculation for the molecule with symmetry? Also, what are these warning
messages corresponding to?
Best regards,
Sue