GAMESS, Turbomol, VASP, Quantum Espresso. Depends whether these are clusters or periodic structures. The first 2 are great for clusters; the last 2 for periodic
GAMESS, Turbomol, VASP, Quantum Espresso. Depends whether these are clusters or periodic structures. The first 2 are great for clusters; the last 2 for periodic
I can highly recommend you Priroda program. For strcutural needs it's very good-probably the fastest of all. To get it you need to write to D. Laikov (if I correctly remember laikov@msu.ru)
I can highly recommend you Priroda program. For strcutural needs it's very good-probably the fastest of all. To get it you need to write to D. Laikov (if I correctly remember laikov@msu.ru)
Could you let me known which
DFT calculation software is better for polymer blends?
Could you let me known which
DFT calculation software is better for polymer blends?
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This is very interesting and would like to know if there are tutorials for these softwares.
This is very interesting and would like to know if there are tutorials for these softwares.
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From the molecular point of view, I suggest Orca (http://cec.mpg.de/forum/). On the other side, for solids, Quantum Espresso (http://www.quantum-espresso.org/), Elk (http://elk.sourceforge.net/), abinit (http://www.abinit.org/) are good choices. The VASP code, mentioned above, is not a free software!
From the molecular point of view, I suggest Orca (http://cec.mpg.de/forum/). On the other side, for solids, Quantum Espresso (http://www.quantum-espresso.org/), Elk (http://elk.sourceforge.net/), abinit (http://www.abinit.org/) are good choices. The VASP code, mentioned above, is not a free software!
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GAMESS, Turbomol, VASP, Quantum Espresso.
Depends whether these are clusters or periodic structures. The first 2 are great for clusters; the last 2 for periodic
GAMESS, Turbomol, VASP, Quantum Espresso.
Depends whether these are clusters or periodic structures. The first 2 are great for clusters; the last 2 for periodic
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Orca with Avogadro software can be useful for DFT calculations.
Orca with Avogadro software can be useful for DFT calculations.
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QE；ab initio；etc.
QE；ab initio；etc.
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Which DFT sopftware is useful for is useful for the molecular structure confirmation, optimization and interaction energy between two compounds
?
Which DFT sopftware is useful for is useful for the molecular structure confirmation, optimization and interaction energy between two compounds
?
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See here: http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
And check the licenses.
Your choice should also depend on application cases and functional requirements.
See here: http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
And check the licenses.
Your choice should also depend on application cases and functional requirements.
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many software you can get free. For example, GAMESS, firefly, Orca, VASP, etc
many software you can get free. For example, GAMESS, firefly, Orca, VASP, etc
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I can highly recommend you Priroda program. For strcutural needs it's very good-probably the fastest of all. To get it you need to write to D. Laikov (if I correctly remember laikov@msu.ru)
I can highly recommend you Priroda program. For strcutural needs it's very good-probably the fastest of all. To get it you need to write to D. Laikov (if I correctly remember laikov@msu.ru)
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You can freely download Quantum Espresso, Gamess..ect http://comp.chem.umn.edu/sds/
You can freely download Quantum Espresso, Gamess..ect http://comp.chem.umn.edu/sds/
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