StudDFT

Stud­DFT

Sim­ple and free sci­en­tif­ic-edu­ca­tion­al quan­tum chem­istry pro­gram imple­ment­ing HF, DFT , and MP2  meth­ods (RHF/RKS/UHF/UKS) with ECP sup­port, ana­lyt­i­cal gra­di­ents and Hes­sians.

The pro­gram per­forms ener­gy cal­cu­la­tions, geom­e­try opti­miza­tion with ana­lyt­i­cal gra­di­ents, cal­cu­la­tions of vibra­tional fre­quen­cies and IR inten­si­ties, elec­tron­ic and ther­mo­dy­nam­ic char­ac­ter­is­tics, tran­si­tion state search­es, and PES scan­ning (and more…).

It is spe­cial­ly devel­oped for its use in quan­tum chem­istry cours­es for under­grad­u­ate and pos­grad­u­ate stu­dents.

You can down­load it from Stud­DFT page

Down­load and try this! It takes 4 sec­onds on your lap­top:

%method  b3lyp     
%basis   6-31G(d,p)
%job     opt+freq
%charge 0
%mult   1
%geo      
O   0.000000   0.000000   0.117370
H   0.000000   0.756950  -0.469483
H   0.000000  -0.756950  -0.469483

 

 

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