From owner-chemistry@ccl.net Fri Oct 21 09:43:01 2016 From: "Wei Li liwei0099^_^gmail.com" To: CCL Subject: CCL: calculate IR using Fourier transform of the velocity/dipole moment ACF Message-Id: <-52460-161021073451-13851-MzPk3z0OIHCwaERTS/Lbxg#%#server.ccl.net> X-Original-From: Wei Li Content-Type: multipart/alternative; boundary=94eb2c076a62d3ed5b053f5e6dac Date: Fri, 21 Oct 2016 04:34:15 -0700 MIME-Version: 1.0 Sent to CCL by: Wei Li [liwei0099 : gmail.com] --94eb2c076a62d3ed5b053f5e6dac Content-Type: text/plain; charset=UTF-8 Hi Friends, I want to calculate the IR of a complex from the given classical md trajectory, in xyz format. As known this can be achieved via the Fourier transform of the velocity/dipole moment autocorrelation function. Is there a program can do this? Any comments regarding the implement are greatly appreciated. Thanks -- *Wei Li* PhD student State Key Lab of Theoretical & Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun, 130023 P.R. China Email: liwei0099]_[gmail.com --94eb2c076a62d3ed5b053f5e6dac Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Friends,

I want to calculate th= e IR of a complex from the given classical md=C2=A0trajectory, in xyz forma= t.
As known this can be achieved via the F= ourier=C2=A0t= ransform of the velocity/dipole moment autocorrelation function.

Is there a program can d= o this? Any comments regarding the implement are greatly appreciated.

Thanks
=


--
Wei Li
PhD student
State Key Lab of Theo= retical & Computational Chemistry
Institute of Theoretical Chemistry=
Jilin University
Changchun, 130023
P.R. China
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