Sent to CCL by: "Ol Ga" [eurisco1_+_pochta.ru]
Dear sachin Tyagi,
About your input : you should use keyword pseudo=read in addition of
GEN. I made some threads in CCL about this subject, e.g.
http://www.ccl.net/chemistry/resources/messages/2008/07/14.004-dir/index.html
http://www.ccl.net/cgi-bin/ccl/message-new?2008+07+14+007+raw
and, please, dont forget to type 6d 10f (explicit definitions are more
reliable) if you use 6-31G* basis set.
Obviously, you can find in CCL many other messages of CCLers with correct route
cards in similar cases.
What ECP + basis set(s) are you better to use? It is difficult to answer. But
there are general suggestions: dont forget polarization functions; triple
exponential basis sets are more reliable than bi-exponential basis sets;
possible, ECP (small core) from Stuttgart-Dresden group in more reliable than
ECP from Los-Alamos.
Sincerely,
Ol Ga
Sent to CCL by: "sachin Tyagi" [styagi2,uic.edu]
Could any body please tell me how to assign different basis sets
for different atoms. I read in few books and checked some sample
input file and I tried using Keyword GEN and at the end of molecule
specifications I assigned the basis sets, (6-31G, LanL2DZ). But I am getting the
following error:
General basis read from cards: (5D, 7F)
WANTED AN INTEGER AS INPUT.
FOUND A FLOATING POINT NUMBER AS INPUT.
1 2 1.0 5 2.0 22 1.0
?
Error termination via Lnk1e in /usr/common/g03/l301.exe at Fri Nov 21
It would be a great help if you could suggest me what basis sets
should I be using for Iodine and transition metal atoms (Rhodium and Copper).
Thanks
Regards
Sachin>