From owner-chemistry@ccl.net Mon Nov 7 09:49:00 2005 From: "Ian Hovell HOVELL|a|cetem.gov.br" To: CCL Subject: CCL:G: specifying solvent using IPCM Message-Id: <-29890-051107094723-25943-DhvkCYMZPYuc+pChcLNVDw{}server.ccl.net> X-Original-From: Ian Hovell Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5E3B2.441C0CE0" Date: Mon, 7 Nov 2005 12:45:23 -0300 MIME-Version: 1.0 Sent to CCL by: Ian Hovell [HOVELL^_^cetem.gov.br] This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C5E3B2.441C0CE0 Content-Type: text/plain; charset="iso-8859-1" Dear CCLers, I can specify a non standard solvent in a PCM calculation using G03W using the option "read" in the SCRF keyword. I would have thought the the same procedure holds for IPCM. Can someone enlighten me as to whether it is possible to define a non standard solvent using the IPCM method and if so how. TIA Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Cincia e da Tecnologia- MCT Avenida Ip, No 900 - Cidade Universitaria Ilha do Fundo Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 7344 ou 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell]=[cetem.gov.br ------_=_NextPart_001_01C5E3B2.441C0CE0 Content-Type: text/html; charset="iso-8859-1"
Dear CCLers,
I can specify a non standard solvent in a PCM calculation using G03W using the option "read" in the SCRF keyword. I would have thought the the same procedure holds for IPCM. Can someone enlighten me as to whether it is possible to define a non standard solvent using the IPCM method and if so how.
 
TIA
Ian Hovell - Ph.D.
NUCLEO DE MODELAGEM MOLECULAR-NMM
Centro de Tecnologia Mineral - CETEM
Ministerio da Cincia e da Tecnologia- MCT
Avenida Ip, No 900 - Cidade Universitaria
Ilha do Fundo Rio de Janeiro RJ Brasil
CEP 21941-590
tel 00 55 (xx) 3865 7344 ou 3865 - 7216
Fax 00 55 (xx) 22602837 ou 2290-4286
e-mail hovell]=[cetem.gov.br
 
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