Optimization followed by vibrational analysis (numerical) with CCSD

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ankit7540
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Joined: 05 Sep 2015, 10:49
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Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Optimization followed by vibrational analysis (numerical) with CCSD

Post by ankit7540 » 18 Nov 2017, 06:56

Hello all,
I can easily run independent optimization and vibrational analysis (using numerical derivatives) using CCSD using two separate calculations.
However, I wonder if it is possible to combine these. Hence, first run optimization, and if the optimization succeeds then do vibrational analysis, (both under CCSD).

In my approach, I set tight optimization parameters and tight SCF convergence. Most of the times, optimization is successful. However, vibrational analysis does not proceed. I tried this with water and I get error about missing AOWOINT file, and I am unable to resolve this.

Could anyone drop a hint. Thank you. :-)
Attachments
CCSD_opt_water_DZ.out
Attempt to optimize then do vibrational analysis. CCSD
(75.14 KiB) Downloaded 69 times
Best regards.
Ankit

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magnus
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First name(s): Jógvan Magnus
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Country: Norway

Re: Optimization followed by vibrational analysis (numerical) with CCSD

Post by magnus » 21 Nov 2017, 12:52

I think your problem is that you're using **PROPERTIES which doesn't work with CC.

ankit7540
Posts: 26
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Re: Optimization followed by vibrational analysis (numerical) with CCSD

Post by ankit7540 » 22 Nov 2017, 13:16

Hello,
With the **PROPERTIES keyword the .VIBANA analysis works fine as shown in the attached output file ( and the program gave me the hessian as I asked for).
ccsd_freq_water_singleOpt_DZ.out
Frequency analysis only with **PROPERTIES and .VIBANA
(63.5 KiB) Downloaded 96 times
Best regards.
Ankit

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magnus
Posts: 423
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: Optimization followed by vibrational analysis (numerical) with CCSD

Post by magnus » 22 Nov 2017, 13:30

I think what you are getting from the PROPERTIES module is just based on HF and not CC. If you look at chapter 28 in the manual, you will see that it says HF, SOPPA, and MCSCF molecular properties. To be sure that this is the case, you can try to run a new calculation using the same input, but only with .HF and remove all CC input parts.

ankit7540
Posts: 26
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Re: Optimization followed by vibrational analysis (numerical) with CCSD

Post by ankit7540 » 26 Nov 2017, 06:19

Hello,
You are correct. I confirmed that the program does the vibrational analysis using HF and not the CC wavefunctions. Thanks for the clarification.

Ankit
Best regards.
Ankit

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