Subject: CCL: How to run CASSCF/TDDFT in Gaussian

From: zhijian WU <zjwu<<at>>ns.ciac.jl.cn>
Date: Mon, 27 Oct 2003 16:36:40 +0800

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Hi, CCLers,

I am going to calculate the geometry (ground and excited states) of a transition metal dimer using CASSCF. But it seems it doesnot work. Does anybody know how to make a calculation using CASSCF? Is it possible to use CASSCF or TDDFT to optimize the structure? 

The keywords I used is:
************************

#HF/Lanl2dz guess=only pop=reg

.....

--Link1--

#CASSCF(4,6)/Lanl2dz guess=read pop=reg
...
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The program exits with the following message:

*********************

 The smallest eigenvalue of the overlap matrix is  1.872D-03
 NBasis=    44 RedAO= F  NBF=    10     2     5     5     2    10     5     5
 NBsUse=    44 1.00D-04 NBFU=    10     2     5     5     2    10     5     5
 RdChkP: Unable to locate IRWF=0 Number=  522.
 Error termination via Lnk1e in d:\G98W\l401.exe.
 Job cpu time:  0 days  0 hours  0 minutes  7.0 seconds.
 File lengths (MBytes):  RWF=   15 Int=    0 D2E=    0 Chk=    1 Scr=    1

*********************

Any message is welcomed.

Best wishes,

Zhijian WU

Changchun Institute of Applied Chemistry
Chinese Academy of Sciences
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