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Re^7: geometry optimization of the first excited state of the CH2NH2 free radical

Alex Granovsky
gran@classic.chem.msu.su


Dear Patrick,

you cannot. You need to use version 8.0.0 RC.  
It is very stable and is of production quality.
The only reason why it is not released is the delay with
the complete documentation. It is safe to use it.
It can be found here:

http://classic.chem.msu.su/gran/firefly/firefly8_rc.html

Kind regards,
Alex Granovsky


On Thu Apr 18 '13 4:15pm, Patrick SK Pang wrote
-----------------------------------------------
>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


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