Issue with MRCI calculation for diatomic molecule

[Jeongmin Park]

Dear all,

I am currently performing MRCI calculations for the AuF diatomic molecule and have encountered an error during the calculation of the singlet Symmetry (2) state.

The error message is as follows:


In determining the number of states for state-averaging, I considered the 2Sg and 2Dg states for the Au atom, and the 2Pu state for the F atom. The calculations were performed using the C2v point group.

Consequently, I decided to average a total of 36 states, distributed as follows:

Singlet Symmetry 1: 3 Σ+, 2 Δ

Singlet Symmetry 2: 4 Π, 1 Φ

Singlet Symmetry 3: 4 Π, 1 Φ

Singlet Symmetry 4: 1 Σ-, 2 Δ

Triplet Symmetry 1: 3 Σ+, 2 Δ

Triplet Symmetry 2: 4 Π, 1 Φ

Triplet Symmetry 3: 4 Π, 1 Φ

Triplet Symmetry 4: 1 Σ-, 2 Δ


I also have attached the input and output files for your review.

Any insights or suggestions you could provide would be greatly appreciated.

Best regards

Jeongmin Park

[Peter Knowles]

This job can be made to work by adding

pspace,1

to each of the CI energy calculations, ie

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,1,0;state,5;maxiter,100,200;save,6000.2;pspace,1}

e(1)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,2,0;state,5;maxiter,100,200;save,6100.2;pspace,1}

e(2)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,3,0;state,5;maxiter,100,200;save,6200.2;pspace,1}

e(3)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,4,0;state,3;maxiter,100,200;save,6300.2;pspace,1}

e(4)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,1,2;state,5;maxiter,100,200;save,6400.2;pspace,1}

e(5)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,2,2;state,5;maxiter,100,200;save,6500.2;pspace,1}

e(6)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,3,2;state,5;maxiter,100,200;save,6600.2;pspace,1}

e(7)=energd(1)

{ci;OCC,21,10,10,4;CLOSED,17,8,8,3;CORE,16,8,8,3;WF,88,4,2;state,3;maxiter,100,200;save,6700.2;pspace,1}

e(8)=energd(1)

The problem arises, probably, because of the additional symmetry (C.inf.v instead of C.2v). Certainly in the case of triplet, symmetry 1, the five lowest CASSCF states contain three Delta, two Sigma+, but the default P space supports only two Delta states.

Peter

On 30 May 2025, at 03:34, Jeongmin Park <davi...@gmail.com> wrote:

External email to Cardiff University - Take care when replying/opening attachments or links.

Nid ebost mewnol o Brifysgol Caerdydd yw hwn - Cymerwch ofal wrth ateb/agor atodiadau neu ddolenni.

Dear all,

I am currently performing MRCI calculations for the AuF diatomic molecule and have encountered an error during the calculation of the singlet Symmetry (2) state.

The error message is as follows:

<mrci.png>

In determining the number of states for state-averaging, I considered the 2Sg and 2Dg states for the Au atom, and the 2Pu state for the F atom. The calculations were performed using the C2v point group.

Consequently, I decided to average a total of 36 states, distributed as follows:

Singlet Symmetry 1: 3 Σ+, 2 Δ

Singlet Symmetry 2: 4 Π, 1 Φ

Singlet Symmetry 3: 4 Π, 1 Φ

Singlet Symmetry 4: 1 Σ-, 2 Δ

Triplet Symmetry 1: 3 Σ+, 2 Δ

Triplet Symmetry 2: 4 Π, 1 Φ

Triplet Symmetry 3: 4 Π, 1 Φ

Triplet Symmetry 4: 1 Σ-, 2 Δ


I also have attached the input and output files for your review.

Any insights or suggestions you could provide would be greatly appreciated.

Best regards

Jeongmin Park

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<mrci.png><auf-169-36-aqzdk3-1700-cs.inp><auf-169-36-aqzdk3-1700-cs.out>