Title:	Design of Force Fields for Theoretical Spectroscopy
DNr:	SNIC 2014/1-179
Project Type:	SNIC Medium Compute
Principal Investigator:	Olav Vahtras <vahtras@kth.se>
Affiliation:	Kungliga Tekniska högskolan
Duration:	2014-07-04 – 2015-06-01
Classification:	10407
Keywords:

Abstract

This is a continuation application to 2013/1-160 with a more general title, to be open to several new applications. The core activities will be to run MD calculations on large systems, such as cluster an proteins. For selected configurations QM/MM calculations will be run for molecular properties that are quantum in nature. They depend an pure quantum calculations of smaller sub-units where we extract atomic local properties with the loprop method. We are now focusing on non-linear properties such as hyperpolarizabilities and second-harmonic generation.