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Re^3: CIS / spin multiplicity of ground state not equal to 1

Alex Granovsky
gran@classic.chem.msu.su


Dear Partick,

I'm sorry for delay. I have answered you here

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8506-1298+00.htm

Kind regards,
Alex Granovsky

On Sat Apr 13 '13 8:24pm, Patrick SK Pang wrote
-----------------------------------------------
>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


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