From NWChem
			You are viewing a single post from the thread title above
												
			
                  
        
            
                
                    
                        
                            
                                
                                  - 
                                     Bert  Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
                                    
                                  
 
                                 
                             | 
                         
                     
                 | 
            
            
                
                    
                        
                            | 
                 Forum Vet 
                
                                Threads 4 
                                Posts 597                              
                             | 
                         
                     
                 | 
            		
		                
		                    
		                        | 12:52:55 PM PDT - Wed, Oct 5th 2011  | 
		                             | 
		                     
		                    
		                        The problem lies with: 
 
ecp 
V library 6-31g 
end 
 
 
The 6-31g basis set is an all-electron basis set and does not have an ECP associated with it. This ECP input block will try to find an ECP, without success and the job will fail. Just remove this block. 
 
Bert 
 
 
Quote:Bock788  Oct 5th 6:01 pmI am fairly new to NWchem, so my PI is having me re-run nwchem jobs of one of his grad students with very simple basis sets. I was given an old nwchem.nw file where the basis set for vanadium was lanl2dz_ecp. 
Here is part of the original file:
basis spherical
 * library 6-311+g** except V 
V library lanl2dz_ecp 
 
end
 
ecp
 V library lanl2dz_ecp 
 
end
 
dft
 mult 2 
iterations 120 
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2 
 
end
 
driver
 maxiter 60 
 
end
 
task dft optimize 
task dft property 
property
 dipole 
 
end
 Here is the new file with my changes:
basis spherical
 
V library 6-31g 
end
 
ecp 
V library 6-31g 
end
 
dft 
mult 2 
iterations 120
 xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
 
driver
 maxiter 60 
 
end
 
task dft optimize 
task dft property 
property
 dipole 
 
end
 
With my changes, the server refuses to even run my job. I have a feeling the problem lies in the line I've marked in bold. I have no idea what that code means, but I think it somehow corresponded to the original basis set from the old file, and needs to be changed for the simpler basis set. Where could I find information about this kind of syntax?
 
Thanks in advance!  
 | 
		                     
		                 
		             | 
        
 
         | 
        
      
        	
            
                AWC's:
                 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC