Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

sanya
sanya@photonics.ru

On Wed Jan 20 '10 1:50pm, Pedro Silva wrote
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>On Mon Jan 18 '10 6:40pm, sanya wrote
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>>All the temperatures are in Kelvins. Just enter the number (say, $force temp=enter_the_number_here $end
>>Note that the $force group is relevant only when hessian is calculated (RUNTYP=HESSIAN, OPTIMIZE, SADPOINT; the latter two require hssend=.t.)

>Not quite: the TEMP keyword is an array, so you should specify it as:

>temp(1)=enter_the_1st_temperature_here,then_a_2nd_temperature_here_if you _need_it, etc.