ERROR, Reason: Symmetry mismatch in input

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Bruno
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Joined: 08 Oct 2015, 07:17
First name(s): Bruno
Last name(s): Tenorio
Affiliation: UFRJ
Country: Brazil

ERROR, Reason: Symmetry mismatch in input

Post by Bruno » 08 Oct 2015, 18:37

Hi,
I'm new user on Dalton and I'm having a problem. My molecule is HF (hydrogen fluoride) which is C2v. when I tray to get the excitations energies and oscillator strength (with CCSD) from the ground state (A1) to tree excited B1 states (Sym=2 in C2v), I get this error message.

" --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Reason: Symmetry mismatch in input "

I've tried to solve this problem by myself but I don't know how can I succeed.
I'll be very glad if someone could give me some suggestion.
best regards
Bruno.

####My input is:
**DALTON
.RUN WAVE FUNCTIONS
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCSD
.NSYM
2
*CCEXCI
.NCCEXC
0 3 !0 states in symmetry 1 and 3 state in !symmetry 2
*CCLRSD
.DIPOLE
**END OF DALTON INPUT

### The .mol file is simply:
BASIS
aug-cc-pVTZ


Atomtypes=2
Charge=1.0 Atoms=1
H 0.000000000 0.000000000 -1.641985615
Charge=9.0 Atoms=1
F 0.000000000 0.000000000 0.087113795

taylor
Posts: 576
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: ERROR, Reason: Symmetry mismatch in input

Post by taylor » 08 Oct 2015, 18:46

I think there is a misunderstanding about the instruction .NSYM. This is not, I think, specifying the irreducible representation for which you are interested in the excited state(s). It specifies the order of the overall point group, which is 4 for C2v, not 2. You need to specify the number of excited states in your desired symmetry/symmetries later in the input.

Best regards
Pete

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

Re: ERROR, Reason: Symmetry mismatch in input

Post by sonco » 08 Oct 2015, 18:53

Dear Bruno,
Your MOL file is such that C2v will be automatically detected.
In such case the correct input is

**DALTON
.RUN WAVE FUNCTIONS
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCSD
.NSYM
4
*CCEXCI
.NCCEXC
0 3 0 0 !0 states in IRREP 1 (A1) and 3 state in IRREP 2 (B1), 0 in irrep 3 (B2) and 0 in IRREP 4 (A2)
*CCLRSD !<you can also use *CCOPA if you like
.DIPOLE
**END OF DALTON INPUT

Give it a try
All the best
Sonia

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