Response of a RASCI wave function

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lestrange
Posts: 5
Joined: 07 Dec 2015, 22:37
First name(s): Patrick
Last name(s): Lestrange
Affiliation: University of Washington
Country: United States

Response of a RASCI wave function

Post by lestrange » 07 Dec 2015, 23:04

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

hjaaj
Posts: 371
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Response of a RASCI wave function

Post by hjaaj » 08 Dec 2015, 11:12

You have discovered a bug. I will fix it asap.

-- Hans Jørgen

lestrange
Posts: 5
Joined: 07 Dec 2015, 22:37
First name(s): Patrick
Last name(s): Lestrange
Affiliation: University of Washington
Country: United States

Re: Response of a RASCI wave function

Post by lestrange » 09 Dec 2015, 00:11

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

hjaaj
Posts: 371
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Response of a RASCI wave function

Post by hjaaj » 09 Dec 2015, 10:43

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.

hjaaj
Posts: 371
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Response of a RASCI wave function

Post by hjaaj » 22 Dec 2015, 18:32

Followup: We have today released Dalton2016, and the issue you report has been fixed in the new release.

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