From owner-chemistry@ccl.net Sun Dec 28 05:28:01 2014 From: "David Danovich david.danovich..gmail.com" To: CCL Subject: CCL: Force constant calculation from potential energy curve Message-Id: <-50844-141228052536-27621-UP1pVvE8MvjmwdYTJ91/VQ . server.ccl.net> X-Original-From: "David Danovich" Date: Sun, 28 Dec 2014 05:25:34 -0500 Sent to CCL by: "David Danovich" [david.danovich*|*gmail.com] Hello, I would like to calculate force constant (vibration frequencies) from a given potential energy profile for diatomic molecules. I have particular energy for particular bond length for particular method of calculations. It will be good if I can provide to the program as a input the energy, bond length and mass of the molecule. I would appreciate if somebody can provide me with the information about such public available programs. Thank you very much in advance David (david.danovich**gmail.com From owner-chemistry@ccl.net Sun Dec 28 12:08:01 2014 From: "Zork Zou zorkzou*_*gmail.com" To: CCL Subject: CCL: Force constant calculation from potential energy curve Message-Id: <-50845-141228120701-15141-6Mj04FZzRYxIeYJsYOQxXw(~)server.ccl.net> X-Original-From: Zork Zou Content-Type: multipart/alternative; boundary=001a11c2a39afeca25050b49c86c Date: Sun, 28 Dec 2014 11:06:56 -0600 MIME-Version: 1.0 Sent to CCL by: Zork Zou [zorkzou _ gmail.com] --001a11c2a39afeca25050b49c86c Content-Type: text/plain; charset=UTF-8 Hello David, Here are some constant fitting programs for diatomic molecules. The VIBROT module in MOLCAS (not free) http://www.molcas.org LEVEL http://leroy.uwaterloo.ca/programs.html VIBROT http://www.chem.helsinki.fi/~sundholm/software/GPL/ SPECON (???) I don't remember its webpage. and some others. Among them, VIBROT-in-MOLCAS and SPECON are easy to use for beginners, whereas LEVEL is more professional. Best regards, Wenli On Sun, Dec 28, 2014 at 4:25 AM, David Danovich david.danovich..gmail.com < owner-chemistry]~[ccl.net> wrote: > > Sent to CCL by: "David Danovich" [david.danovich*|*gmail.com] > Hello, > > I would like to calculate force constant (vibration frequencies) from a > given potential energy profile for diatomic molecules. I have particular > energy for particular bond length for particular method of calculations. It > will be good if I can provide to the program as a input the energy, bond > length and mass of the molecule. I would appreciate if somebody can provide > me with the information about such public available programs. > > Thank you very much in advance > David (david.danovich^gmail.com> > > --001a11c2a39afeca25050b49c86c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello David,

Here are some constant fitting program= s for diatomic molecules.

The VIBROT module in MOLCAS (not free)
= http://www.molcas.org

LEVELhttp://leroy.uwaterloo= .ca/programs.html

VIBROT
http://www.chem.helsinki.fi/~sundholm/software/= GPL/

SPECON (???)
I don't remember its webpage.

an= d some others.

Among them, VIBROT-in-MOLCAS and SPECON are easy to u= se for beginners, whereas LEVEL is more professional.

Best regards,<= br>Wenli



On Sun, Dec 28, 2014 at 4:25 AM, David Danovich david.danovich..gmail.com <owner-chemistry]~[ccl.net> wrote:

Sent to CCL by: "David=C2=A0 Danovich" [david.danovich*|*gmail.com]
Hello,

I would like to calculate force constant (vibration frequencies) from a
given potential energy profile for diatomic molecules. I have particular energy for particular bond length for particular method of calculations. It=
will be good if I can provide to the program as a input the energy, bond length and mass of the molecule. I would appreciate if somebody can provide=
me with the information about such public available programs.

Thank you very much in advance
David (david.danovich^gmail.= com



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