Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^6: geometry optimization of the first excited state of the CH2NH2 free radical

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

Can the input work when firefly 7.1g is used? I found firefly 7.1g could not know "numder=.t.". If using firefly 7.1g, how can I revise the input?

Regards,

Patrick

On Thu Apr 18 '13 10:19am, Alex Granovsky wrote
-----------------------------------------------
>Hello,

>On Thu Apr 18 '13 9:14am, Patrick SK Pang wrote
>-----------------------------------------------
>>Dear Alex,

>>Also, I want to make sure that ISTATE=1 in CIS requests the calculation on the first excited state. However, in GUGA, IROOT=2 triggers the calculation on the first excited state. Right?

>Yes you are correct.

>Kind regards,
>Alex


[ Previous ] [ Next ] [ Index ]           Thu Apr 18 '13 4:15pm
[ Reply ] [ Edit ] [ Delete ]           This message read 749 times