CCL:G: Time dependent DFT calculation of 2-cyclopentenone

 Sent to CCL by: Mariusz Sterzel [m.sterzel_._cyf-kr.edu.pl]
 On Tue, 19 Jun 2007, Mohamed Z Rishard rishiz{:}hotmail.com wrote:
 >
 > Sent to CCL by: "Mohamed  Z Rishard" [rishiz=-=hotmail.com]
 > I want to do a TD-DFT calculation for the lowest excited singlet state of
 the above molecule. The route section is as follows:
 >
 > p TD=(nstates=4,root=1) B3LYP/6-311++G(d,p) opt freq pop=full
 >
 > However I keep getting a message stating that there is an error. Does
 anybody have a comment?
 >
 Hi,
 Your input does not work because analytical gradients for TDDTF are not
 implemented in Gaussian. You can use numerical ones instead. For
 details take a look at
 http://www.ccl.net/chemistry/resources/messages/2002/04/11.009-dir/
 Analytical gradients are implemented in TURBOMOLE (www.turbomole.com).
 regards,
 Mariusz
 --
 Mariusz Sterzel
 Email: m.sterzel/^at^\cyfronet.pl
 Academic Computer Centre CYFRONET