From owner-chemistry@ccl.net Sat Aug 13 11:25:00 2011 From: "Mina Haghdadi mhaghdadi2-,-yahoo.co.uk" To: CCL Subject: CCL:G: fukuifunction Message-Id: <-45255-110813005705-8948-pWuOQY6hNzcEJYDSBVGa7g|server.ccl.net> X-Original-From: Mina Haghdadi Content-Type: multipart/alternative; boundary="0-2129506894-1313211415=:27079" Date: Sat, 13 Aug 2011 05:56:55 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: Mina Haghdadi [mhaghdadi2()yahoo.co.uk] --0-2129506894-1313211415=:27079 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I am working=A0 on a molecule=A0to calculate local=A0fukui function but wit= h some methods (MPA,NPA,HPA)=A0the values be negative and I can't compare t= he reactivity of the=A0nucleophilicity or electrophilicity of atomes in mol= ecule. I have seen some articles that calculated the frontier molecular den= sity that=A0HOMO and LUMU is like f(+) and f(-)=A0with positve values.=A0Co= uld you tell me what keyword to use the calculation molecular density in G0= 3 I tried with keyeord :pop but =A0the gaussian does't work? and How can fi= nd them in the output results. I express my thanks for your time and generous help. Sincerely yours M.Haghdadi --0-2129506894-1313211415=:27079 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
I am working  on a molecule to calculate local fukui fu= nction but with some methods (MPA,NPA,HPA) the values be negative and = I can't compare the reactivity of the nucleophilicity or electrophilic= ity of atomes in molecule. I have seen some articles that calculated the fr= ontier molecular density that HOMO and LUMU is like f(+) and f(-) = ;with positve values. Could you tell me what keyword to use the calcul= ation molecular density in G03 I tried with keyeord :pop but  the gaus= sian does't work? and How can find them in the output results.
I express my thanks for your time and generous help.
Sincerely yours
M.Haghdadi
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