Subject: no radius for atom 17 atomic number 30

From: [email-masked]
Date: Thu, 25 Apr 2002 22:10:18 +0000

Hello all,

I am having some trouble getting gaussian 98 to read in a
van der Waals radius for Zn.  The radius I found is 1.39
angstroms.  So I use the pop=(chelpg, readrad) command
and place the line Zn 1.39 at the bottom of the variable
section.  My input is shown below:

#P HF/STO-3G SCF(Maxcycle=500) pop=(chelpg, readrad)
density=current Opt

HF/STO-3G//HF/STO-3G

0 1
  C 
  C    1 r2 
  C    2 r3    1 a3
  C    3 r4    2 a4    1 d4
  C    4 r5    3 a5    2 d5
  C    1 r6    2 a6    3 d6
  C    4 r7    3 a7    2 d7
  C    7 r8    4 a8    3 d8
  C    8 r9    7 a9    4 d9
  C    5 r10    4 a10    3 d10
  C    9 r11    8 a11    7 d11
  O    11 r12    9 a12    8 d12
  O    11 r13    9 a13    8 d13
  C    2 r14    1 a14    3 d14
  O    14 r15    2 a15    1 d15
  O    14 r16    2 a16    1 d16
  Zn    12 r17    11 a17    9 d17
  H    1 r18    2 a18    3 d18
  H    3 r19    2 a19    1 d19
  H    6 r20    1 a20    2 d20
  H    7 r21    4 a21    3 d21
  H    8 r22    7 a22    4 d22
  H    10 r23    5 a23    4 d23
Variables:
r2= 1.4192
r3= 1.3871
a3= 119.97
r4= 1.4055
a4= 120.68
d4=   0.03
r5= 1.4353
a5= 119.38
d5= 359.96
r6= 1.3713
a6= 120.80
d6= 359.97
r7= 1.4294
a7= 121.89
d7= 179.97
r8= 1.3639
a8= 121.33
d8= 179.97
r9= 1.4318
a9= 119.91
d9= 359.97
r10= 1.3982
a10= 119.60
d10= 180.03
r11= 1.4173
a11= 119.91
d11= 179.97
r12= 1.3318
a12= 125.08
d12=   0.03
r13= 1.3328
a13= 124.98
d13= 179.97
r14= 1.5382
a14= 119.45
d14= 180.03
r15= 1.2565
a15= 116.60
d15= 180.66
r16= 1.2569
a16= 116.42
d16=   0.71
r17= 2.0197
a17=  92.37
d17= 179.88
r18= 1.1058
a18= 116.95
d18= 179.97
r19= 1.1037
a19= 118.39
d19= 179.92
r20= 1.0995
a20= 121.18
d20= 179.97
r21= 1.1028
a21= 117.89
d21= 359.88
r22= 1.1009
a22= 121.65
d22= 179.97
r23= 1.1040
a23= 119.82
d23= 180.03

Zn 1.39

Does anyone know if I using the proper syntax?  I did a
little searching on the web and found a message that
mentioned that I should do it this way.  But I get the
error message:

 Atom Element Radius
    1     6    1.50
    2     6    1.50
    3     6    1.50
    4     6    1.50
    5     6    1.50
    6     6    1.50
    7     6    1.50
    8     6    1.50
    9     6    1.50
   10     6    1.50
   11     6    1.50
   12     8    1.70
   13     8    1.70
   14     6    1.50
   15     8    1.70
   16     8    1.70
   17    30    0.00
 GetVDW:  no radius for atom  17 atomic number  30.
 Error termination via Lnk1e in /usr/local/g98/l602.exe.
 Job cpu time:  0 days  3 hours 15 minutes 55.9 seconds.
 File lengths (MBytes):  RWF=   15 Int=    0 D2E=    0
Chk=    6 Scr=    1

I would greatly appreciate any help.  Thanks in advance
and have a great day.

Don Keidel

--
Donald J. Keidel
University of California, Riverside
Department of Biochemistry and 
Molecular Biology
Riverside, CA 92521
phone:  (909) 787-5493
fax:  (909) 787-4434
[email-masked]