Error in a CCSD(T) geometry optimization

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diggus
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Joined: 14 Oct 2018, 14:18
First name(s): Diego
Last name(s): Sorbelli
Affiliation: University of Perugia
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Error in a CCSD(T) geometry optimization

Post by diggus » 15 Oct 2018, 13:38

Hello,
as exercise, we were given to optimize the goemetry of ethylene at a CCSD(T) level.
We took the input files from a similar (finished) calculation performed on water, but something goes wrong this time.
We get this error:
"Fortran runtime error: I/O past end of record on unformatted file".

Could anybody help us?

Thanks in advance!
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bisethylene_opt.out
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magnus
Posts: 447
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Error in a CCSD(T) geometry optimization

Post by magnus » 16 Oct 2018, 09:30

I'm unable to reproduce any error using your input. It could possibly be related to the fact that the Dalton you're using has been compiled with a very old version of GCC. Moreover, it is a development version which may be unstable from time to time. I suggest that you instead compile the latest release version using a newer version of the compiler.

Unrelated to the error, you're using the frozen-core approximation, which is fine, except that you're only freezing one core orbital but you have two carbons, so you should also adjust your input to freeze the core orbitals of both carbons.

xiongyan21
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Re: Error in a CCSD(T) geometry optimization

Post by xiongyan21 » 16 Oct 2018, 15:48

Dear Prof. Olsen
Although the calculation can move on, the original input gives so hard an initial geometry that the calculation needs to be restarted after many steps.

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magnus
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Re: Error in a CCSD(T) geometry optimization

Post by magnus » 17 Oct 2018, 09:22

Thanks. I didn't let it run to the end because I just wanted to check if I could reproduce the error.

diggus
Posts: 2
Joined: 14 Oct 2018, 14:18
First name(s): Diego
Last name(s): Sorbelli
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Re: Error in a CCSD(T) geometry optimization

Post by diggus » 18 Oct 2018, 08:33

Thank you both for your response, we will try to use a different version. However, the strange fact is that we use the exact same inputs (surely with different atomic coordinates) for a water geometry optimization and in that case it works perfectly.

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magnus
Posts: 447
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
Middle name(s): Haugaard
Last name(s): Olsen
Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Error in a CCSD(T) geometry optimization

Post by magnus » 18 Oct 2018, 08:45

Changing the molecule changes the calculation. For instance, number of basis functions and symmetry, so things can easily go wrong just by using a different molecule (when using a faulty compilation). It is always a good idea to run the testset that comes with Dalton.

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