From owner-chemistry@ccl.net Wed Apr 22 12:30:01 2015 From: "Igors Mihailovs igors.mihailovs0\a/gmail.com" To: CCL Subject: CCL:G: Semiempirical calculation on Gaussian using External parameter file Message-Id: <-51304-150422122901-8860-xBcofD9mlksDMLX78CYRxQ!=!server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e01177485c9c97c051452a831 Date: Wed, 22 Apr 2015 19:28:34 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0~!~gmail.com] --089e01177485c9c97c051452a831 Content-Type: text/plain; charset=UTF-8 I apologize, I did not think about that CCL converts "at" signs to symbols, obviously to fight junk mail to addresses published. It was "at"PARAM and help "at" gaussian.com what I supposed to You. With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-04-22 17:43 GMT+03:00 Igors Mihailovs igors.mihailovs0{}gmail.com < owner-chemistry++ccl.net>: > Dear Mr. Sharma, > > You probably should write > > # AM1=MOPAC opt=gdiis > > ans, at the end of Your input file, add > > {}PARAM > > after a blank line. This is in the case You have no other input parameters > except those from Your MOPAC file. > > In any case, You are advised to write to help{}gaussian.com first. They > are usually very kind and will tell You quite much about everything their > program is able to do. > > > With best wishes, > Igors Mihailovs (engineer) > Institute of Solid State Physics > University of Latvia > > > 2015-04-22 3:53 GMT+03:00 Bharat Sharma bharatsolbridge,,gmail.com < > owner-chemistry{}ccl.net>: > >> >> Sent to CCL by: "Bharat Sharma" [bharatsolbridge__gmail.com] >> Hello Everyone, >> >> I would like to use Gaussian 09 for Semiempirical calculations using >> external parameter file which is in MOPAC format. I am having trouble in >> writing correct input line. Can anyone correct it? >> >> #AM1=(Input,PARAM, MOPAC, BOTH) opt=gdiis >> >> I have a PARAM file with parameters. >> >> Thank you. >> >> Best regards, >> Bharat Sharma>> E-mail to subscribers: CHEMISTRY{}ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST{}ccl.net or use>> >> >> > --089e01177485c9c97c051452a831 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I apologize, I did not think about tha= t CCL converts "at" signs to symbols, obviously to fight junk mai= l to addresses published. It was

"at"PARAM

and

help "at" ga= ussian.com

what I supposed to You.
With best wishes,
Igors Mihailovs (engineer)
Institute of Solid Stat= e Physics
University of Latvia

=

2015-04-22 17:43 GMT+03:00 Igors Mihailovs i= gors.mihailovs0{}gmail.com <owner-c= hemistry++ccl.net>:
Dear Mr. Sharma,

You probably should w= rite

# AM1=3DMOPAC opt=3Dgdiis

ans, at the end of Your = input file, add

{}PARAM

after a blank line. This is in the ca= se You have no other input parameters except those from Your MOPAC file.
In any case, You are advised to write to help{}gaussian.com first. They are= usually very kind and will tell You quite much about everything their prog= ram is able to do.


With best wishes,
Igors Mihailovs (engineer)=
Institute of Solid State Physics
University of= Latvia


2015-04-22 3:53 GMT+03:00 Bharat Sharma bhar= atsolbridge,,gmail.com <= span dir=3D"ltr"><owner-chemistry{}ccl.net>:

Sent to CCL by: "Bharat=C2=A0 Sharma" [bharatsolbridge__gmail.com]
Hello Everyone,

I would like to use Gaussian 09 for Semiempirical calculations using
external parameter file which is in MOPAC format. I am having trouble in writing correct input line. Can anyone correct it?

#AM1=3D(Input,PARAM, MOPAC, BOTH) opt=3Dgdiis

I have a PARAM file with parameters.

Thank you.

Best regards,
Bharat Sharma



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