From owner-chemistry@ccl.net Thu Sep 17 11:50:00 2015
From: "samala nagaprasad reddy snpreddy63###gmail.com" <owner-chemistry#%#server.ccl.net>
To: CCL
Subject: CCL: How can I print forces
Message-Id: <-51748-150917114009-28713-1R4IqcLSQ7t8nU1vHTpwLA#%#server.ccl.net>
X-Original-From: samala nagaprasad reddy <snpreddy63-,-gmail.com>
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Date: Thu, 17 Sep 2015 11:40:04 -0400
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Sent to CCL by: samala nagaprasad reddy [snpreddy63 a gmail.com]
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Hello All,
   I am calculating numerical frequencies in Molpro. When I check the
outputs (out and log files), its not printing the forces. I hope there
should be some options to print it. I have gone through the manual and
didn't find. I will be thankful to them if some one helps in this regard.

Thank you in advance
Nagaprasad

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<div dir=3D"ltr"><div><div><div>Hello All,<br></div>=C2=A0=C2=A0 I am calcu=
lating numerical frequencies in Molpro. When I check the outputs (out and l=
og files), its not printing the forces. I hope there should be some options=
 to print it. I have gone through the manual and didn&#39;t find. I will be=
 thankful to them if some one helps in this regard.<br><br></div>Thank you =
in advance<br></div>Nagaprasad<br></div>

--089e013d0a4ca54b99051ff33a3a--


From owner-chemistry@ccl.net Thu Sep 17 20:30:00 2015
From: "Dom Esan desan2^_^uic.edu" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: Isotopic Vibrational Frequencies in g09
Message-Id: <-51749-150917202918-1478-0iJJwONwauzqU8L0Cs57tw#server.ccl.net>
X-Original-From: "Dom  Esan" <desan2[A]uic.edu>
Date: Thu, 17 Sep 2015 20:29:17 -0400


Sent to CCL by: "Dom  Esan" [desan2]![uic.edu]
Good day all,

I ran some vibrational frequency calculations using different atomic isotopes in g09 but I'm getting some "weird" results.

Basically, I used the checkpoint file from a previous frequency calculation of a non-substituted molecule (CH2NH2, say) and then used "readfc and readisotopes" to calculate the frequencies of substituted isotopes of C or N (13C or 15N). The resultant frequencies from the isotopic calculations were *higher* than those of the non-substituted molecule(s). One would expect the frequencies of the heavier isotopes to be *lower*.

Does anyone have any suggestions as to what might be wrong?

All calculations were done on a metal cluster with the metal atoms frozen.

Thank you for your time and anticipated assistance.


From owner-chemistry@ccl.net Thu Sep 17 21:49:00 2015
From: "Youzhao Lan lyzhao a aliyun.com" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: Inquire a cutoff value for degenerate states
Message-Id: <-51750-150917210117-30253-vPl+R4nzmpiZZ97CD6T/2A- -server.ccl.net>
X-Original-From: "Youzhao  Lan" <lyzhao]^[aliyun.com>
Date: Thu, 17 Sep 2015 21:01:15 -0400


Sent to CCL by: "Youzhao  Lan" [lyzhao,+,aliyun.com]
Dear all,
  I want to set a small cutoff value for deciding whether two states are 
degenerate.
Is there a generally acceptted value in a.u. or eV unit for this cutoff?
e.g., 0.001 a.u. or 0.01 eV?

Any help will be appreciated.

Lan