ZMAT and Symmetry

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cymantren
Posts: 4
Joined: 11 Jan 2014, 13:59
First name(s): Alfred
Last name(s): Güthler
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Country: Germany

ZMAT and Symmetry

Post by cymantren » 08 Jul 2019, 08:06

Hello DALTON-users,

I have problems using symmetry AND mol-files, especially with the ZMAT- format, which I prefer. Using a simple 3-atomic molecule, with C2v-sym. , the program recognizes it as one with 4 atoms ? ! How do I circumvent that, so that the correct molecule is used ?
If I use cartesian coord. I must have to use less lines in the mol file, because of the symmetry. That means not three, but 2 ? How do I know, which line I have to drop ?

Thank you in advance for your help and answer.

best greetings

Alfred
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optvib_B3_631gdp_zmt-C2v.out
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magnus
Posts: 497
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: ZMAT and Symmetry

Post by magnus » 08 Jul 2019, 08:11

It's because you're using symmetry generators which will apply the specified symmetry operations. Instead remove the generators and let Dalton detect the symmetry.

cymantren
Posts: 4
Joined: 11 Jan 2014, 13:59
First name(s): Alfred
Last name(s): Güthler
Affiliation: privat
Country: Germany

Re: ZMAT and Symmetry

Post by cymantren » 22 Jul 2019, 19:56

Dear Magnus,

thank you for your reply !
Using your suggestion, the calculation works very well, and the symmetry D3h --> C2v is correctly detected by DALTON2018.
I know however, that I have to use symmetry adapted coordinates, in connection with symmetry, at least with cartesians, because of the symmetry generators, but I wanted to now, how this work with zmatrices ?!
Do you have any idea and is there any way to to that ?! It is sometimes useful to calculate a molecule at a certain symmetry. Using tables that shows, how the symmetry is reduced - D3h --> C2v - is also a possibility.
In the case of B3, the correct symmetry is D3h.


Thank you in advance for your answer.

best greetings

Alfred Güthler
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optvib_B3_631gstst_zmat.out
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