### Response of a RASCI wave function

Posted:

**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:

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:
Thanks,

Patrick

The output file says:

after my job dies.>>> FATAL ERROR (ABACUS.SETSIR)

>>> label "SIR IPH" not found on SIRIFC, the SIRIUS interface file.

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
```

Patrick