Firefly and PC GAMESS-related discussion club


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



Re^2: CIS / spin multiplicity of ground state not equal to 1

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

I want to calculate the PES of first excited state of radicals. For example, I have a radical CH2NH2, and want to calculate the PES along the C-N bond. Could you give me advice on constructing a GUGA input file?  The coordinates of the CH2NH2 radical is as follows, and the charge is zero, and the spin multiplicity is two.

H � � � � � 1.0 � 1.0712228528 �-0.8693628934 �-0.8891239270
H � � � � � 1.0 � 1.2209451241 � 1.5123430501 �-0.8677656110
C � � � � � 6.0 � 0.7374503081 �-0.2795814259 �-0.0543513581
N � � � � � 7.0 � 1.2330325380 � 1.0273612150 � 0.0033702552
H � � � � � 1.0 � 0.8335587042 � 1.5889455608 � 0.7239808324
H � � � � � 1.0 � 0.6379694953 �-0.7836750509 � 0.8901786189

Regards,

Patrick

On Sat Apr 13 '13 3:53pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>it is possible to do this for ROHF reference using GUGA CI code
>i.e. with CITYP=GUGA rather than CIS.

>Kind regards,
>Alex Granovsky
>
>
>On Sat Apr 13 '13 11:02am, Patrick SK Pang wrote
>------------------------------------------------
>>Dear alls,

>>Is it possible to perform the CIS calculation when the spin multiplicity of the ground state molecule is not equal to 1?

>>Regards,

>>Patrick


[ Previous ] [ Next ] [ Index ]           Sat Apr 13 '13 8:24pm
[ Reply ] [ Edit ] [ Delete ]           This message read 678 times