|
Dear CCLers
I have felt difficulty to select basis set for
calculation of organometallic compound.
Although we normally use 6-31G basis set for general ab-initio
calculations,
this basis set can't be applied to
heavy elements.
Actually I can use 3-21G basis set instead of 6-31G basis set.
However, I want to perform the more accurate calculation with
suitable basis set.
So, I have two questions.
1. If we use two types of basis set in one
calculation. How can we write the basis set in
G03 input. (For example: When we calculate
the Fe(CO)5 molecule, we use 6-31G basis set for carbon and
Oxygen atom, and we use ECP basis set for iron
atom)
2. Will you recommend suitable basis set in G03 calcultion
which contains metal or heavy element?
Regards,
Kwanyong.
++++++++++++++++++++++++++++++++++++++++++++++++++++++
Kwanyong Seo : (E-mail) blue_sky(-(at)-)kaist.ac.kr (first) cupid(-(at)-)alkali.kaist.ac.kr (MSN) chemist_sky(-(at)-)hotmail.com (Home) http://alkali.kaist.ac.kr/sky.html Ph. D candidate Department of Chemistry Korea Advanced Institute of Science & Technology 373-1, Guseong-dong, Yuseong-gu, Taejon, Republic of Korea 305-701 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ |