Subject: interactions acetate-Ca2+

From: Sebatien Laugaro <[email-masked]>
Date: Fri, 07 Mar 2003 10:44:49 -0800

I 'm a student who begins to work on molecular modelling. I try to
calculate interactions between acetate and calcium ion. I use gaussian98
with a minimal basis set  STO-3G for calculation. Here, you 'll find the
input files that I 've used
I've obtained, for the energy, the following values :
                                          acetate HF= -224.048329 a.u.
                                          acetate-Ca2+ HF= -894.1014679
a.u.
It seems that values are very  important for the simple molecule.
Can I have your opinion on this results.
Thanks

# HF/STO-3G opt Test

acetate -- No Title Specified --

   -1   1
 C
 H,1,R2
 H,1,R3,2,A3
 H,1,R4,2,A4,3,D4,0
 C,1,R5,2,A5,3,D5,0
 O,5,R6,1,A6,2,D6,0
 O,5,R7,1,A7,6,D7,0
      Variables:
 R2=1.09000004
 R3=1.09000022
 R4=1.08999992
 R5=1.53892936
 R6=1.35999971
 R7=1.36000012
 A3=109.442489
 A4=109.44245828
 A5=109.49999294
 A6=119.99998274
 A7=120.00001344
 D4=-119.92951754
 D5=120.03523743
 D6=-161.48330442
 D7=180.

# HF/STO-3G opt  Test

acetate-Ca2+ -- No Title Specified --

   1   1
 C
 H,1,R2
 H,1,R3,2,A3
 H,1,R4,2,A4,3,D4,0
 C,1,R5,2,A5,3,D5,0
 O,5,R6,1,A6,2,D6,0
 O,5,R7,1,A7,6,D7,0
 Ca,5,R8,1,A8,6,D8,0
      Variables:
 R2=1.09000004
 R3=1.09000022
 R4=1.08999992
 R5=1.53892936
 R6=1.35999971
 R7=1.36000012
 R8=1.93149253
 A3=109.442489
 A4=109.44245828
 A5=109.49999294
 A6=119.99998274
 A7=120.00001344
 A8=166.15685408
 D4=-119.92951754
 D5=120.03523743
 D6=-161.48330442
 D7=180.
 D8=-100.01757363

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