How to obtain accurate frequencies from CP2K? (inside the post the frequencies are compared between CP2K and Gaussian)
Matt W
MattWa... at gmail.com
Thu Nov 24 11:05:55 CET 2016
Hi,
you are not consistently running a non-periodic system - you need a
nonperiodic poisson section too. And
1. You have
&VIBRATIONAL_ANALYSIS
DX 1.0E-03
NPROC_REP 24
FULLY_PERIODIC TRUE
the fully periodic keyword means that CP2K won't remove rotations (because
they aren't there for a crystal with pbc) - so you get an extra 3 modes.
2. You are running a totally different 'model chemistry' in Gaussian
terminology. You can't compare M062X with PBE directly. PBE (GGAs)
typically underbind, bonds too long, frequencies too small. M06 maybe is
better on average.
3 So you are mixing two things - accurate, i.e. properly performed
calculation at a given level of theory - and agreement with experiment.
Changing the model will change the frequencies. Changing settings (CUTOFF
mainly, probably) will just ensure you get the correct numbers for the
model. You should run PBE in Gaussian to compare to, if this is what you
want.
Matt
On Wednesday, November 23, 2016 at 9:40:31 PM UTC, J. Ye wrote:
>
> Hi all,
>
> I calculate frequency for small molecules and try to compare with Gaussian
> 09 and experimental results. I show the results from *CP2K *(PBE
> functional-BASIS_MOPLOT, GTH potental, nonperiodic) and * Gaussian09 *(M062X/6-311g(d,p))
> .
>
> I have several questions:
>
> 1. You will see the total number of modes obtained from CP2K is 15,
> however 12 modes from Gaussian. Are the first three modes are translation
> modes or rotation modes for C2H4?
> 2. If we only compare the 12 vibration modes, the value for most of modes
> from Gaussian is larger than CP2K. What's the reason for getting smaller
> frequencies from CP2K?
> 3. What is the keyword can strongly affect the frequencies? Affect the
> accuracy of frequencies?
>
> Thanks very much!
>
> CP2K Gaussian
> c2h4
> 15 modes
> -19.0703
> -5.64472
> 19.50384
> 807.9613 831.8134
> 942.954 988.1607
> 995.6397 996.8044
> 1045.988 1071.741
> 1206.11 1239.784
> 1373.488 1386.642
> 1446.925 1470.955
> 1646.778 1717.766
> 3158.382 3156.212
> 3171.654 3172.992
> 3269.88 3235.274
> 3270.754 3260.871
>
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