Please we need information on how to specify 6-31G basis set for organic system with C, H, N, O and LANL2DZ for Copper(ii) complex in the input file in order to compute molecular properties of the system.
Dear Nathanael,
Your expectation can easily be satisfied using "GENECP" keyword. For instance, assume you are going to optimize your molecular system employing B3LYP functional. The input should be as follows:
#B3LYP/genecp opt
in the molecular specification and after molecular geometry you should create a blank line and include:
C H N O 0
6-31g
****
Cu 0
Lanl2dz
****
(blank line)
Cu 0
Lanl2dz
Note, however, that "SDD" basis set is more accurate than Lanl2dz leading to more reasonable results.
Good luck!
Saeed
@Saeedreza, thanks so much for your prompt response. We'll apply that
Dear Nathanael,
In method section, you are supposed change basis set to GENECP where as, in the Add. Inp. you are supposed to write the following description:
C H N O 0
6-31G
******
Cu 0
LANL2DZ
******
Cu 0
LANL2DZ
All the best!
Dear Nathanael,
i have provided one example below;
you can modify it by another basis set that you wanted.
Thanks @Mohsin.
Thanks @Soroush. Please the .rar file isn't opening on my laptop and the file size appears too small. Could you please resend the example? Thank you
Dear Nath
Use "GENECP" keyword.
# opt B3LYP/genecp
after the x,yz coordinate create a blank line and then include the atoms as follows:
C H N O 0
6-31g
****
Cu 0
Lanl2dz
****
(blank line)
Cu 0
Lanl2dz
Dear sir,
First you optimise molecules or compounds. After you chose basis sets and followed functional level. In case have you face any errors, just check angles, bond etc., after run get out put file and after analysis properties.
Dear Saeedreza Emamian Collins U. Ibeji and all,
Thank you for the information about the gaussian input file for optimization. Now I want to calculate the single point energy using sdd basis set. For copper how do I find it. Can you please tell me about it and any reference on that?
sasthi
To use more than one basis, genecp or equivalently gen pseudo=read must be specified in the route section, followed by the basis and ECP cards after the molecule specification.
Example of basis and ECP card:
H C N O 0
6-31G
****
Au 0
LANL2DZ
****
Au 0
LANL2DZ
is it necessary to put zero after metal, should we put exact oxidation state of metal?
- Badges
- Science topic
- Similar topics
- Filing