[molpro-user] RE: Basis set wrong?

[Li, Jun]

If you check the basis set library at 

lib/cc_pvtz.libmol

You will see you don't have a VTZ basis set for Cr.


-----Original Message-----
From: Wei Haiyan [mailto:weihy at hpsv.pku.edu.cn] 
Sent: Thursday, March 18, 2004 5:55 PM
To: molpro-user at molpro.net
Subject: Basis set wrong?



Dear molpro users:

I am a new user of Molpro, when i do a test job of following, 
(RHF.com)
***,CrIII cc-pVTZ basis     !A title                          
geomtyp=xyz           !set geometry parameters                
geometry={nosym,                                              
17                                                            
      CAFFEINE CARTESIAN COORDINATES                        
Cr   1.4919   0.0000    0.0000                                
Cr  -1.4919   0.0000    0.0000                                
Cr  0.0000    0.0000   -3.3156                                
O   0.0000   -1.2878    0.0000                                
O   0.0000    1.2878    0.0000                                
O   1.4421    0.0000   -1.9702                                
O  -1.4421    0.0000   -1.9702                                
N   1.7819    0.0000    2.0740                                
N   2.8937    1.5558    0.0000                                
N   2.9561   -1.4973    0.0000                                
N  -1.7819    0.0000    2.0740                                
N  -2.8937    1.5558    0.0000                                
N  -2.9561   -1.4973    0.0000                                
N   1.5090   -0.2637   -4.7456                                
N  -1.4586   -0.3336   -4.7789                                
N  -0.0516    2.0522   -3.7296                                
N   0.1375   -2.0615   -2.9727                                
}                                                             
basis=VTZ                 !use VTZ basis                      
hf                        !closed-shell scf                   

I just get interrupted with the error message:  
"cannot find default basis VTZ       for atomic number           24"
in the output file,  I wonder what's wrong with the basis set? Shoud 
anyone tell me how to get the simple test job well done?

Sincerely yours;

hy wei


RHF.out


                            ***  PROGRAM SYSTEM MOLPRO  ***
                    Copyright, University of Birmingham, 1997

                     Version 2002.6 linked 3 Mar 2003 12:41:41 



***********************************************************************
***********************************************************
LABEL *   CRIII CC-PVTZ 
BASIS                                                           
Linux-2.4.18-14smp/chenzd(i686) 32 bit mpp 
version                                      DATE:  20-Mar-03         
TIME: 00:26:11  

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

Patch level:      0

***********************************************************************
***********************************************************
SETTING GEOMTYP        =    XYZ
SETTING BASIS          =    VTZ

Variable memory set to    7272727 words,  buffer space   230000 words



Using spherical harmonics

cannot find default basis VTZ        for atomic number           24

ERROR EXIT
CURRENT STACK:      MAIN



***********************************************************************
***********************************************************
PROGRAMS   *        TOTAL    HF-SCF
CPU TIMES  *         0.26      0.09
REAL TIME  *         0.29 SEC
DISK USED  *         0.00 MB

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

GA ERROR termxy

 

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