From owner-chemistry@ccl.net Sat Jan  1 13:21:00 2011
From: "ABHISHEK SHAHI shahi.abhishek1984,,gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: .chk to .fchk
Message-Id: <-43493-110101131946-20473-VxV0YL/sSDo0RGSNXfnwGg#server.ccl.net>
X-Original-From: ABHISHEK SHAHI <shahi.abhishek1984(0)gmail.com>
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Date: Sat, 1 Jan 2011 23:49:34 +0530
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Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984:gmail.com]
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Dear All,

  I am doing AIM calculation using AIMALL and generation of .wfn file using
"# MP2(full)/aug-cc-pvtz OUTPUT=WFN DENSITY=CURRENT POP=NOAB FORCE NOSYMM"
route section by G03/G09 both. Now problem occurs when i run this .wfn with
AIMALL (AIMQB) having an error message "Invalid traditional wfn file !
Normalisationhaek fail. Could be due to orientation inconsistency."
I have .chk file of all the system. How can i create .fchk from this .chk
file? This .fchk file will generate .wfn/.wfx file with right orientation by
using AIMQB (as mentioned by Todd A. Keith). So my main problem is "How can
i create .fchk from this .chk file? ". OR any valuable suggetion from your
side ??

Thanking a lot.

Happy New year 2011


With regards;
 *ABHISHEK SHAHI*

*Research Scholar
Inorganic and Physical Chemistry
Indian Institute Of Science
Bangalore-12*
E-mail:                  shahi[#]ipc.iisc.ernet.in
                                shahi.abhishek1984[#]gmail.com
*
*

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Dear All, <br><br>=A0 I am doing AIM calculation using AIMALL and generatio=
n of .wfn file using &quot;# MP2(full)/aug-cc-pvtz OUTPUT=3DWFN DENSITY=3DC=
URRENT POP=3DNOAB FORCE NOSYMM&quot; route section by G03/G09 both. Now pro=
blem occurs when i run this .wfn with AIMALL (AIMQB) having an error messag=
e &quot;Invalid traditional wfn file ! Normalisationhaek fail. Could be due=
 to orientation inconsistency.&quot;<br>
I have .chk file of all the system. How can i create .fchk from this .chk f=
ile? This .fchk file will generate .wfn/.wfx file with right orientation by=
 using AIMQB (as mentioned by Todd A. Keith). So my main problem is &quot;H=
ow can i create .fchk from this .chk file? &quot;. OR any valuable suggetio=
n from your side ??<br>
<br>Thanking a lot.<br><br>Happy New year 2011<br><br><br clear=3D"all"><sp=
an style=3D"font-family:times new roman,serif">With regards;</span><br><spa=
n style=3D"background-color:rgb(255, 255, 255)">=A0<font style=3D"font-fami=
ly:trebuchet ms,sans-serif" size=3D"4"><b><span style=3D"color:rgb(51, 51, =
255)">ABHISHEK SHAHI</span></b></font></span><br>
<br><i style=3D"font-family:courier new,monospace"><span style=3D"backgroun=
d-color:rgb(255, 255, 255);color:rgb(0, 102, 0)">Research Scholar</span><br=
 style=3D"background-color:rgb(255, 255, 255);color:rgb(0, 102, 0)"><span s=
tyle=3D"background-color:rgb(255, 255, 255);color:rgb(0, 102, 0)">Inorganic=
 and Physical Chemistry</span><br style=3D"background-color:rgb(255, 255, 2=
55);color:rgb(0, 102, 0)">
<span style=3D"background-color:rgb(255, 255, 255);color:rgb(0, 102, 0)">In=
dian Institute Of Science</span><br style=3D"background-color:rgb(255, 255,=
 255);color:rgb(0, 102, 0)"><span style=3D"background-color:rgb(255, 255, 2=
55);color:rgb(0, 102, 0)">Bangalore-12</span></i> <br>
<span style=3D"font-family:arial black,sans-serif"><span style=3D"color:rgb=
(255, 0, 0)">E-mail:</span> =A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 </span><a st=
yle=3D"font-family:arial black,sans-serif" href=3D"mailto:shahi[#]ipc.iisc.er=
net.in" target=3D"_blank">shahi[#]ipc.iisc.ernet.in</a><br style=3D"font-fami=
ly:arial black,sans-serif">
<span style=3D"font-family:arial black,sans-serif">=A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 </span><a style=3D"=
font-family:arial black,sans-serif" href=3D"mailto:shahi.abhishek1984[#]gmail=
.com" target=3D"_blank">shahi.abhishek1984[#]gmail.com</a><br>
<b style=3D"font-family:arial black,sans-serif"><br style=3D"color:rgb(255,=
 0, 0)"><span style=3D"color:rgb(255, 0, 0)"></span></b><br>

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From owner-chemistry@ccl.net Sat Jan  1 14:25:00 2011
From: "i.nick{=}mail.ru" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL:G: .chk to .fchk
Message-Id: <-43494-110101142256-3026-Mq1Mdq8sq5MgWcUTJHqT/A---server.ccl.net>
X-Original-From: i.nick*|*mail.ru
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Date: Sat, 1 Jan 2011 22:22:45 +0300
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Sent to CCL by: i.nick{:}mail.ru
<html><head><title>Re: CCL:G: .chk to .fchk</title>
<META http-equiv=3DContent-Type content=3D"text/html; charset=3Diso-8859-1">
</head>
<body>
<span style=3D" font-family:'Courier New'; font-size: 9pt;">It does with fo=
rmchk.exe utility in main gaussian directory, just try "formchk.exe XXX.chk=
 &gt; XXX.fchk" &nbsp;<br>
<br>
</span><table>
<tr>
<td width=3D12 bgcolor=3D #0000ff><br>
</td>
<td width=3D864><span style=3D" font-family:'courier new'; font-size: 9pt;"=
>Dear All,&nbsp;<br>
<br>
&nbsp; I am doing AIM calculation using AIMALL and generation of .wfn file =
using "# MP2(full)/aug-cc-pvtz OUTPUT=3DWFN DENSITY=3DCURRENT POP=3DNOAB FO=
RCE NOSYMM" route section by G03/G09 both. Now problem occurs when i run th=
is .wfn with AIMALL (AIMQB) having an error message "Invalid traditional wf=
n file ! Normalisationhaek fail. Could be due to orientation inconsistency.=
"<br>
I have .chk file of all the system. How can i create .fchk from this .chk f=
ile? This .fchk file will generate .wfn/.wfx file with right orientation by=
 using AIMQB (as mentioned by Todd A. Keith). So my main problem is "How ca=
n i create .fchk from this .chk file? ". OR any valuable suggetion from you=
r side ??<br>
<br>
<br>
</td>
</tr>
</table>
<br><br>
<br>
<br>
<span style=3D" font-family:'arial'; color: #c0c0c0;"><i>--&nbsp;<br>
&#1057; &#1091;&#1074;&#1072;&#1078;&#1077;&#1085;&#1080;&#1077;&#1084;,<br>
&nbsp;i &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbs=
p; &nbsp; &nbsp; &nbsp;<a style=3D" font-style: normal;" href=3D"mailto:i.n=
ick[a]mail.ru">mailto:i.nick[a]mail.ru</a></body>