From owner-chemistry@ccl.net Sat Aug 1 15:08:00 2009 From: "aditya khandavelli svk003:-:latech.edu" To: CCL Subject: CCL: difference between CI single and double excitations Message-Id: <-39902-090801061340-1739-Py38Amero/8BkfDxWVhpHg**server.ccl.net> X-Original-From: aditya khandavelli Content-Type: multipart/alternative; boundary=000e0cd6a9fc74fcea047010e4a9 Date: Sat, 1 Aug 2009 04:09:21 -0500 MIME-Version: 1.0 Sent to CCL by: aditya khandavelli [svk003++latech.edu] --000e0cd6a9fc74fcea047010e4a9 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dr. Close & Dr. Sukumar, My special thanks to you for responding. I actually performed ground state optimization on a system using a DFT technique. After that i want to optimize the excited states of that system, for that i wanted to use CI method. I was confused with the CIS and CID methods and which one to use and which one is more accurate. And one more question i would like to ask you is about the restricted CI and unrestricted CI, the difference between the two. Kindly help me in this regard. I thank you one again for your help Regards, Aditya Khandavelli. --000e0cd6a9fc74fcea047010e4a9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dr. Close & Dr. Sukumar,

My special thanks to you fo= r responding. I actually performed ground state optimization on a system us= ing a DFT technique. After that =A0i want to optimize the excited states of= that system, for that i wanted to use CI method. I was confused with the C= IS and CID methods and which one to use and which one is more accurate. And= one more question i would like to ask you is about the restricted CI and u= nrestricted CI, the difference between the two. Kindly help me in this rega= rd. I thank you one again for your help

Regards,
Aditya Khandavelli.


--000e0cd6a9fc74fcea047010e4a9--