KRCI reporting no determinants in symmetry requested

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Peterson, Kirk

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Dec 9, 2020, 3:00:12 PM12/9/20
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Dear Dirac experts,

 

we are currently attempting some KRCI calculations on an open-shell bent, triatomic molecule.  As such, there would seem to be only 1E and 2E symmetry elements.  We requested just one CI root in symmetry 1.  Towards the top of the output this is reported:

 

* Convergence of CI function(s) in the following symmetries:

    **   1 eigenstate(s) in symmetry (fermion):  1E

 

which is consistent with the symmetry of the ground state as reported by GOSCIP in the COSCI after the DHF.  But in LUCIAREL, we obtain the below where it looks like we should have chosen symmetry 3 although I have no idea why.

 

regards,

 

-Kirk

 

 

 

&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

&&& KRCI calculation for symmetry no.    1

&&& Number of CI roots for this symmetry       1

&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

 

  //  LUCIAREL called

  //  CIRUN = NDET

  //  The number of CI determinants will be computed

 

  Number of determinants per double group irrep

  =============================================

                   0                   0            96503246            96503246

 

(RSETCI) Number of determinants:            0 (dimension            0)

 

CPU (Wall) time for generation of determinants:  0.06199100s( 0.06137204s)

 

INFO: no determinants in this symmetry!

 

INFO: CI skipped because no determinants in this symmetry

 

 

input:

 

**HAMILTONIAN

**INTEGRALS

*READIN

.UNCONTRACT

**WAVE FUNCTION

.SCF

.RESOLVE

.KRCI

*SCF

.CLOSED SHELL

172

.OPEN SHELL

1

3/6

*KRCI

.CI PROGRAM

LUCIAREL

.INACTIVE  ! FC orbitals

75

.CIROOTS

1  1

.GASSH

4

4

10

47

15   

.GASSPC

1

6 8

23 25

25 25

25 25

.MAX CI

300

.MXCIVE

4

.NOOCCN

.ANALYZ

 

Knecht Stefan

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Dec 10, 2020, 5:49:28 AM12/10/20
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Dear Kirk,

looks like as there is a mismatch between the printout of the symmetry and the actual irreps for the calculation to run.
In your case (C2 or Cs symmetry), LUCIAREL assumes the first two irreps to be the boson irreps ("a" and “b” for cases with an even number of active e-) followed by the fermion irreps 1E and 2E, whereas the printout assumes the opposite order. 
Since you have an odd number of e-, the non-zero determinant irreps should be either 1E or 2E (fermion irreps), hence specifying irrep 3 should be correct. 
I will take a note and open an issue on gitlab to correct the printout. 

with best regards
Stefan


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Trond SAUE

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Dec 10, 2020, 5:52:16 AM12/10/20
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Dear Kirk,

there is a note on the symmetry-handling at the correlated level here

http://www.diracprogram.org/doc/release-19/manual/groupchain.html

I am planning some updates, notably to guide you in EOM-CC.

All the best,

   Trond

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Peterson, Kirk

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Dec 10, 2020, 11:52:05 AM12/10/20
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Dear Trond,

 

thanks for the manual link, I had forgotten that this page existed.  As I just noted to Stefan, however, I think the description of the fermion/boson irrep orders on this page are in conflict with luciarel.

 

best,

 

-Kirk

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