I have used the following non-standart route to calculate PES, including 6th layer to calculate MO for each point:
1/38=1/1,8;
2/12=2,17=6,18=5/2;
3/11=9,25=1,30=1/1,2,3;
4//1;
5/5=2,6=3,7=512,38=4,44=35110/2;
6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
1//8(1);
99/9=1/99;
2//2;
3/11=9,25=1,30=1/1,2,3;
4/5=5,16=2/1;
5/5=2,6=3,7=512,38=4,44=35110/2;
6/7=2,8=2,9=2,10=2,18=1,19=1,28=1/1;
1//8(-5);
99/9=1/99;
There were two parametres, which were chosen to change during scans. The problem : I have made the second scan for the same system to test the results and found that the energies of heat of formation, HOMO and other MO's WERE NOT THE SAME ...! Why? The second testing scan had only few scan points as it was only for test reason of the first one, but these some chosen points were the same I have calculated before. It is maybe worth to mention that the starting poit was not the same as before in the first scan.
I think the answer may be there :
1. The initial guess for the second test scan was different. As I think the later steps takes the first initial guess, there maybe disagreement is the identical points of PES.The answers will be summurised.
2. Corse integrating grid (35110) and convergence (set to 3).
3. .... ? (your opinion)
A.Ziemys
*Vytautas Magnus
Universitu
Ins. of Biochemistry
Dept. of
Biology
Lab. of Enzymatic chemistry
Vileikos
8
Mokslininku 12
LT-3035,
Kaunas
Vilnius
Lithuania
Lithuania