Eldar Mamin
eldarmamin@gmail.com
i performed i sadpoint search, and encountered the following
problem: optimization "walk" near the true sadpoint(i know that from calculation of analogous system with one chlor) during most
steps (about 90 teps). But suddenly serch "fall" to apparently wrong geometry.
The question is: what can i do for better convergence?
why does FF print $VEC group with only 40 orbitals not 151?
 | This message contains the 9461 kb attachment [ 11_tr_TS20_1411_u_m3_p2_631pGzz_sad.rar ] |
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Thu Jul 28 '11 3:12pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
![[ Edit ]](/ceilidh-icons/ceil_edt.gif){kind=icon}
![[ Delete ]](/ceilidh-icons/ceil_del.gif){kind=icon}
This message read 1132 times