From owner-chemistry@ccl.net Wed Feb 14 01:52:01 2018 From: "Elise Kenny e.kenny2{:}uq.edu.au" To: CCL Subject: CCL:G: LSCF Method in Gaussian Message-Id: <-53176-180214010024-23473-LhHtfAj2o+ys7OPcWSvjKQ%x%server.ccl.net> X-Original-From: Elise Kenny Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_b4a5c5410c374d94b8b648b101bf7c30uqexmbx7soeuqeduau_" Date: Wed, 14 Feb 2018 06:00:09 +0000 MIME-Version: 1.0 Sent to CCL by: Elise Kenny [e.kenny2/a\uq.edu.au] --_000_b4a5c5410c374d94b8b648b101bf7c30uqexmbx7soeuqeduau_ Content-Type: text/plain; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable Dear CCL users, I'm looking to implement the LSCF method as described in the following pape= r, X. ASSFELD, and J.-L. RIVAIL, Chem. Phys. Lett. 263, (1996) 100-106., to perform SCF calculations with certain frozen orbitals. Is there a way to do this in Gaussian? In particular, I'd like to reproduce the results in this paper: https://pubs.acs.org/doi/abs/10.1021/ct400305h Thanks in advance, Elise Kenny School of Mathematics and Physics The University of Queensland, Australia --_000_b4a5c5410c374d94b8b648b101bf7c30uqexmbx7soeuqeduau_ Content-Type: text/html; charset=WINDOWS-1252 Content-Transfer-Encoding: quoted-printable

Dear CCL users,

 

I’m looking to implement the LSCF method as de= scribed in the following paper,

X. ASSFELD, and J.-L. RIVAIL, Chem. Phys. Lett. 263,= (1996) 100-106.,

to perform SCF calculations with certain frozen orbi= tals.

 

Is there a way to do this in Gaussian?

 

In particular, I’d like to reproduce the resul= ts in this paper:

https://pubs.acs.org/doi/abs/10.1021/ct400305h

&nbs= p;

Thanks in= advance,

Elise Ken= ny

&nbs= p;

School of Mathematics and Physics

The University of Queensland, Australia

&nbs= p;

 

--_000_b4a5c5410c374d94b8b648b101bf7c30uqexmbx7soeuqeduau_-- From owner-chemistry@ccl.net Wed Feb 14 02:27:00 2018 From: "Youzhao Lan lyzhao{}aliyun.com" To: CCL Subject: CCL: Request HYCOIN (a Hylleraas configuration interaction program) Message-Id: <-53177-180213212033-9192-FWMCCfQjw99NiXxqmOuQ6g*server.ccl.net> X-Original-From: "Youzhao Lan" Date: Tue, 13 Feb 2018 21:20:29 -0500 Sent to CCL by: "Youzhao Lan" [lyzhao++aliyun.com] Dear all, I want to request HYCOIN (a Hylleraas configuration interaction program) distributed by Prof. E. Clementi. Any help will be appreciated, please send it to lyzhao^_^aliyun.com Youzhao Lan Zhejiang Norm. Univ. China