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Topic: fixing distance in Gaussian  (Read 6278 times)

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Offline benzophile

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fixing distance in Gaussian
« on: February 03, 2013, 03:39:58 PM »
Hi everyone,
I am trying to optimize a dimer in Gaussian but I also want to freeze the distance between the closest atoms from different dimers. My input file looks like this:

%mem=800mb
%nproc=16
%chk=checkpt.chk
#opt am1 Geom=ModRedundant

0 1
[coordinates]

[atom 1] [atom 2] [distance] F

The molecule optimizes fine but the distance is not freezed. Can anyone help me with this??
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Offline Schrödinger

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Re: fixing distance in Gaussian
« Reply #1 on: February 04, 2013, 09:23:19 AM »
Do you have Gaussview as well?
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Offline benzophile

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Re: fixing distance in Gaussian
« Reply #2 on: February 05, 2013, 12:53:54 AM »
Quote from: Schrödinger on February 04, 2013, 09:23:19 AM
Do you have Gaussview as well?

I don't, I have to make an input file. Maybe if I remove the (bond length) it will stay the same?
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Offline Schrödinger

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Re: fixing distance in Gaussian
« Reply #3 on: February 05, 2013, 01:38:16 AM »
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"Destiny is not a matter of chance; but a matter of choice. It is not a thing to be waited for; it is a thing to be achieved."
- William Jennings Bryan
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