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Response of a RASCI wave function

Posted: 07 Dec 2015, 23:04
by lestrange
I'm trying to calculate the response of a RASCI wave function, but am having trouble setting up the appropriate input file. However, I have no problem calculating the response of a RASSCF wave function using the .MCSCF wave function designation.

The output file says:
>>> FATAL ERROR (ABACUS.SETSIR)
>>> label "SIR IPH" not found on SIRIFC, the SIRIUS interface file.
after my job dies.

The response code seems to be looking for something in the SIRIFC file. Perhaps it's something that isn't normally saved for .CI wave functions, but is saved for .MCSCF wave functions. I haven't been able to figure out what it's looking for and I'd appreciate any help on this.

Here is what my input file looks like for a CISD calculation on water with a STO-3G basis set:

Code: Select all

**DALTON INPUT                                    
.RUN RESPONSE                                     
**WAVE FUNCTIONS                                  
.HF                                               
.CI                                               
*SCF INPUT                                        
.DOUBLY OCCUPIED                                  
 5                                                
*CONFIGURATION INPUT                              
.SYMMETRY                                         
 1                                                
.SPIN MUL                                         
 1                                                
.INACTIVE                                         
 0                                                
.ELECTRONS                                        
 10                                               
.RAS1 SPACE                                       
 5                                                
.RAS2 SPACE                                       
 0                                                
.RAS3 SPACE                                       
 2                                                
.RAS1 HOLES                                       
 0 2                                              
.RAS3 ELECTRONS                                   
 0 2                                              
*CI INPUT                                         
.STATE                                            
 1                                                
**RESPONSE                                        
*LINEAR                                           
.DIPLEN                                           
.FREQUENCIES                                      
 1                                                
 0.001837466                                      
**END OF DALTON INPUT                             
Thanks,
Patrick

Re: Response of a RASCI wave function

Posted: 08 Dec 2015, 11:12
by hjaaj
You have discovered a bug. I will fix it asap.

-- Hans Jørgen

Re: Response of a RASCI wave function

Posted: 09 Dec 2015, 00:11
by lestrange
Thanks a lot. Do you happen to know if this is also an issue with Dalton13? If not then I could use the older code to get the reference values I need for my work.

Thanks,

Patrick

Re: Response of a RASCI wave function

Posted: 09 Dec 2015, 10:43
by hjaaj
It is probably also an issue with Dalton2013 - no one has tried this type of calculation before (at least no one has told us about this problem before).
It will be fixed in Dalton2016 which will be released soon. Please wait for that. It is a waste of time to try old versions.

Re: Response of a RASCI wave function

Posted: 22 Dec 2015, 18:32
by hjaaj
Followup: We have today released Dalton2016, and the issue you report has been fixed in the new release.