ZMAT and Symmetry

Find answers or ask questions regarding Dalton calculations.
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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

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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.

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