From owner-chemistry@ccl.net Sat Jun 17 04:43:00 2006
From: "Igor Avilov avilovi{:}averell.umh.ac.be" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: Question
Message-Id: <-31949-060617044031-1656-jhp3COcxmibKdeZMGmBYbQ{:}server.ccl.net>
X-Original-From: "Igor Avilov" <avilovi-#-averell.umh.ac.be>
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Sent to CCL by: "Igor Avilov" [avilovi(a)averell.umh.ac.be]
Hello Sabri,

If you will include "POP=FULL IOP(3/33=1)" in the route section, you will get an overlap matrix (in the basis of atomic orbitals) + LCAO coefficients. Then you can write a programme to calculate overlap between molecular orbitals.

Best regards,
Igor.

-----Original Message-----
> From: owner-chemistry[*]ccl.net [mailto:owner-chemistry[*]ccl.net]
Sent: vendredi 16 juin 2006 17:33
To: Igor Avilov
Subject: CCL:G: Question


Sent to CCL by: "sabri  alkis" [alkis+*+ufl.edu]

Hi,

I wanna calculate the overlaps of orbitals which belong to different molecules.. I wanna make sure that I picked up the most similar orbitals. Is there like a program to handle that? I have gaussian 03 outputs which show the orbital coefficients.


Best wishes,

Sabri...http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Sat Jun 17 22:36:01 2006
From: "chinhunglai::ntu.edu.tw" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: How can I calculate pKa value of a cpmpound
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Date: Sun, 18 Jun 2006 05:10:47 +0800
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Sent to CCL by: chinhunglai,,ntu.edu.tw

Dears all:
  If I have done frequency analysis and single-point solvation energy
calculations by Gaussian 03, how can I use these results to calculate
the pKa value of one compound?
Sincerely yours
                                             Chin-Hung Lai  2006,6,17