Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Problem with transition metal complex optimization


hi all,
 i am sorry for once again posting an age old problem, but i really need some help. i have been trying to optimize a transition metal complex for quite some time but in vain. i have gone through the previous problems posted regarding this and failed to locate the source of my non convergence. i thought the problem was computational capacity and have switched from a serial windows run to a parallel linux computing system but with no avail. the systems running in parallel are connected by the lab network of 100MBPS LAN with the MPICH2 software. the whole folder containing the firefly files and the MPICH2 is nfs mounted to the slave nodes from the master node t=which have a passwordless ssh communication. i would really appreciate it if anyone kindly pointed out where i am going wrong in my input. i have attached the input and output files of my latest try.

thanking you inn advance,

Pruthvish R.

This message contains the 2102 kb attachment
[ fail.rar ] transition metal complex in/out files

[ Previous ] [ Next ] [ Index ]           Tue May 22 '12 2:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1242 times