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
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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
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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