Symmetry

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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Ghazal
Posts: 4
Joined: 07 May 2015, 11:29
First name(s): Ghazal
Last name(s): Jabbari
Affiliation: Theoretical Chemistry - Heidelberg University
Country: Germany

Symmetry

Post by Ghazal » 07 May 2015, 13:02

Hi!
I am using this molecule input file for Helium dimer:

BASIS
6-31G**
HeliumDi
using the 6-31G** basis
Atomtypes=1 Generators=X Y Z
Charge=2.0 Atoms=1
He .0000000000 .000000000 1.5000000000

with dalton input file:

**DALTON INPUT
.RUN WAVE FUNCTIONS
**WAVE FUNCTIONS
.CC
*CC INPUT
.MP2
.CCSD
.CC(T)
**END OF DALTON INPUT

And it is not working, if I remove the symmetry everything is fine, but when I want to specify d2h symmetry, it won't work.
I would be glad if you could help me.

Ghazal

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Symmetry

Post by taylor » 07 May 2015, 13:12

"It is not working". Do you not think that providing e.g. an output file and/or an error log would increase your chances of getting assistance? What are we supposed to do, copy your input files and run the job ourselves to see how it fails? You might feel this is OK for He_2, but what if your problem was occurring with (say) C_{118}N_2?

By the way (and this is not I think the cause of your problem), whatever you are trying to calculate for He_2 using a 6-31G** basis, the results will be garbage. This basis set is sub-double zeta plus polarization in quality, and there is nothing that I can conceive of that one might want to know about He_2 that would be usefully predicted by such a basis. You may of course be using this as a test system for something else, in which case fair enough. Just trying to help here...

Best regards
Pete

Ghazal
Posts: 4
Joined: 07 May 2015, 11:29
First name(s): Ghazal
Last name(s): Jabbari
Affiliation: Theoretical Chemistry - Heidelberg University
Country: Germany

Re: Symmetry

Post by Ghazal » 07 May 2015, 14:21

Hi!

Thanks for your reply. Yes, I chose a small basis for testing. There is no error message, and this is what I get at the end of output file:

*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************

--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1

HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------


****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************


The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: HeliumDi
2: using the 6-31G** basis
------------------------------------------------------------------------

I thought maybe I wrote something in a wrong way in the input file, that's why I only included the input files.


Regards,
Ghazal

taylor
Posts: 545
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Symmetry

Post by taylor » 07 May 2015, 14:50

After your posting I looked again at your input. If it is a genuine cut and paste you have the line

Code: Select all

Atomtypes=1 Generators=X Y Z
Is this the case? Should it not be

Code: Select all

Atomtypes=1 Generators=3 X Y Z

to indicate to the program that there are three generators to be read in?

Best regards
Pete

Ghazal
Posts: 4
Joined: 07 May 2015, 11:29
First name(s): Ghazal
Last name(s): Jabbari
Affiliation: Theoretical Chemistry - Heidelberg University
Country: Germany

Re: Symmetry

Post by Ghazal » 07 May 2015, 14:55

That's it! It's working now!
Thanks for your help.

Ghazal

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