chelpg charge calculation in gaussian
(I sent the same question to help-0at0-gaussian.com. Gaussian people
don't need to answer.)
In the calculation of chelpg charges with Gaussian 92 program,
as someone suggested, I increased the number of points to fit
in chelpg charge calculation by stating "IOP(6/42=n)" in
route card. I was able to increase n up to 3. Beyond that,
the gaussian program died leaving the following message:
(We're running IRIX 4.0.1 on SGI 4D/35 with 16Mb memory)
Breneman (CHELPG) radii used for charge fitting
Generate Potential Derived Charges using the Brenneman model, NDens= 4.
Grid spacing= 0.189 Box extension= 2.800
NStep X,Y,Z= 51 53 39 Total possible points= 105417
Too many points to fit, reduce NDens.
Error termination in Lnk1e.
I wonder how many points are "too many".
Also I want to know how I can get symmetric charge distribution
for symmetric molecules. For example, the follwing molecule has
C2v symmetry and I guess atomic charges must be symmetrical when
a reasonable number of points to fit are used. Is there any other
way to get symmetric charges other than increasing the number of
points, e.g., by using sort of symmetry option?
Thank you very much.
-DCL
****************** cyclopentadiene.com ***********************
%MEM=4000000
#N 6-31G* SCF=(TIGHT,DIRECT) NAME=LIM POP=CHELPG IOP(6/42=4)
Cyclopentadiene (C2v) 6-31G*//3-21G Single Point Calculation
0 1
C
C 1 R2
C 1 R2 2 A3
C 2 R4 1 A4 3 D4 0
C 3 R4 1 A4 2 D4 0
H 1 R6 3 A6 2 D6 0
H 1 R6 3 A6 2 -D6 0
H 2 R8 1 A8 4 D8 0
H 3 R8 1 A8 5 D8 0
H 5 R10 3 A10 4 D10 0
H 4 R10 2 A10 5 D10 0
Variables:
R2 1.51920200
R4 1.32927300
R6 1.08656800
R8 1.06880300
R10 1.06908200
A3 102.10308600
A4 109.65329900
A6 111.61262822
A8 123.42611300
A10 126.56346320
D6 -119.34690620
Constants:
D4 0.00000000
D8 180.00000000
D10 180.00000000
**************************************************************
********************************************************************
* Dongchul Lim | Phone (203) 432-6288 *
* Dept. of Chemistry, Yale Univ. | Email: lim-0at0-rani.chem.yale.edu *
* 225 Prospect Street | (130.132.25.60) *
* New Haven, CT 06511 | *
********************************************************************