From owner-chemistry@ccl.net Fri Apr 2 11:12:00 2010 From: "Roy Green powergreen---gmail.com" To: CCL Subject: CCL:G: CASSCF problem Message-Id: <-41577-100402095239-19048-dHmwRYXgpnJ+DR9Nhz6A6A _ server.ccl.net> X-Original-From: Roy Green Content-Type: multipart/alternative; boundary=00163630f94d3ae92e048340e0af Date: Fri, 2 Apr 2010 09:22:49 -0400 MIME-Version: 1.0 Sent to CCL by: Roy Green [powergreen : gmail.com] --00163630f94d3ae92e048340e0af Content-Type: text/plain; charset=ISO-8859-1 Dear All, Can you any advice on my CASSCF calculations using gaussian03? By using the keword "SCF=Tight",I noticed a sudden energy change when the SCF process is getting converged. However,there was such problem without tight convergence. However, the energy with tight convergence is significantly lower than the energy with normal convergence. So, I am not sure whether the converged MCSCF orbitals in the active space are still the same set of orbitals as I specified in the input. Do you have any idea how to check if the active space has changed during the MCSCF process? I will very appreciated with you advices and comments. Best regard Roy --00163630f94d3ae92e048340e0af Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

Can you any advice on my CASSCF calculations using gaussia= n03? By using the keword "SCF=3DTight",I noticed a sudden energy = change when the SCF process is getting converged. However,there was such pr= oblem without tight convergence. However, the energy with tight convergence= is significantly lower than the energy with normal convergence. So, I am = not sure whether the converged MCSCF orbitals in the active=20 space are still the same set of orbitals as I specified in the input. Do yo= u have any idea how to check if the active space has changed during the MCS= CF process? I will very appreciated with you advices and comments.

Best regard

Roy


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