Subject: RE: Basis set problem (Summary)

From: "Shobe, Dave" <[email-masked]>
Date: Thu, 15 Jun 2000 08:42:04 -0400

You don't need the pseudo keyword to get the ECP part of lanl2dz?  I thought
that gen just retrieved the explicit-electron basis set of this basis/ECP
combination.

--David Shobe

-----Original Message-----
From: Iris Chan [mailto:[email-masked]]
Sent: Thursday, June 15, 2000 3:30 PM
To: [email-masked]
Subject: CCL:Basis set problem (Summary)

Hi,

The responses is so quick!.
Thanks for the help from Dr. Ida Ma and Li Zhenhua. 

According to their suggestion, the problem can be solved as follows:

----------------------------------------
 #P ub3lyp/gen opt

 Geometry of LaCl3

 0 1
 La
 Cl 1 r
 Cl 1 r 2 a
 Cl 1 r 2 a 3 d

 r=2.5
 a=120.
 d=180.

 La 0
 LANL2DZ
 ****
 Cl 0
 6-311+G(d)
 ****

----------------------------------------

Regards,

Iris

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