CCL:G: Convergence failure



 Sent to CCL by: "Ahmad.Ziaee" [Ahmad.Ziaee * ul.ie]
 Hi Arash,
 1- You should use maxcycle=N instead of maxcyc=N keyword
 2- You should write the scf cycles like this:
 scf=maxcycle=N
 3- As far as I know 'gen' keyword is useful when you want to introduce your own
 basis set in the Gaussian but here I see that you have use a Gaussian integrated
 functional and basis set. Moreover, is you are going to use your own basis set
 you should be much more careful about its input I recommend you to use this link
 for more information on input style:
 http://www.gaussian.com/g_tech/g_ur/k_gen.htm
 Hope it would be helpful for you.
 Best regards,
 Ahmad
 -----Original Message-----
 > From: owner-chemistry+ahmad.ziaee==ul.ie__ccl.net [mailto:owner-chemistry+ahmad.ziaee==ul.ie__ccl.net] On Behalf Of Arash
 Edrisi arashedr(0)student.uef.fi
 Sent: 03 September 2014 10:06
 To: Ahmad.Ziaee
 Subject: CCL: Convergence failure
 Sent to CCL by: "Arash  Edrisi" [arashedr()student.uef.fi] To whom it
 may concern,
 I am working with organometallic complexes and I want to optimize the structure.
 But I have a major problem with the optimization of the structures.
 I used the keywords below to launch my calculations;
 #p opt=(cartesian,maxcyc=200) gen gfoldprint pbe1pbe pop=full pseudo=read
 scfcyc=2000
 However all of the calculations turned to fail and did not converge.
 I would be thankful if you will help me.
 BR,
 Arashhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt