problem with basis set

[AMIT KUMAR]

I want to simulate the water molecule at aug--DZVP-GTH basis set with blyp functional, but

after one step there is a drastic change in temperature and kinetic energy occurs.

I have attached the input file and energy file below. what I have done wrong.

Thanks a lot

[Jürg Hutter]

Hi

your XC section asks for a non complete functional. See the examples for correct definition of
functionals.
I would also strongly advice to test new setups on smaller systems before starting MD on
such large systems.

regards
JH

________________________________________
From: 'AMIT KUMAR' via cp2k <cp...@googlegroups.com>
Sent: Wednesday, January 25, 2023 6:24 AM
To: cp2k
Subject: [CP2K:18381] problem with basis set

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1f748de8-9bcc-45e4-9541-6a7cff651d6dn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/1f748de8-9bcc-45e4-9541-6a7cff651d6dn%40googlegroups.com?utm_medium=email&utm_source=footer>.

[AMIT KUMAR]

I simulated the same at the DZVP-GTH basis set then it did not provide an abrupt result with the same functional, but when I changed the basis set to aug-DZVP-GTH basis set then the result is abnormal.

with regards

Amit Kumar 
Research Scholar
Department of Chemistry
MNIT Jaipur

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB075947A765D89AD0131F4BC19FCE9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.