CCL:G: G)9: QST2 command and interpolation

 Sent to CCL by: Billy McCann [bwm0005^-^tigermail.auburn.edu]
 Saman,
 The `scan` keyword may be what you're looking for. See [1].  This is appropriate
 if you are not wanting to optimize the structures at each point along the
 rotation, i.e. a "rigid" scan.  For a "relaxed" scan, in
 which each point along the rotation would be optimized, see `opt=modredundant`
 [2]. QST2 is designed for locating a transition structure, given the initial and
 final geometries.
 [1] http://www.gaussian.com/g_tech/g_ur/k_scan.htm
 [2] http://www.gaussian.com/g_tech/g_ur/k_opt.htm
 Hope that helps.
 +++++++++++++++++++
 Billy Wayne McCann
 Acevedo Research
 Auburn University, Alabama
 Office # = 334-844-6948
 +++++++++++++++++++
 -----Original Message-----
 > From: owner-chemistry+bwm0005==auburn.edu*ccl.net [mailto:owner-chemistry+bwm0005==auburn.edu*ccl.net] On Behalf Of Saman
 Mandegar mandegar_saman[]yahoo.com
 Sent: Thursday, January 26, 2012 5:56 AM
 To: Billy McCann
 Subject: CCL: G)9: QST2 command and interpolation
 Sent to CCL by: "Saman  Mandegar" [mandegar_saman]![yahoo.com]
 Dear All,
 I have a molecule with two structures. The difference between first and second
 structure is just twisting along a torsion angle. I want to find some structures
 between these two by interpolation of internal coordinates. I dont want to
 optimize the structures. I expected to find some options in QST2 command to get
 the intermediate structures?
 Any help is greatly appreciated.
 Thank you in advance.
 Best regards,
 Samanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt