Quantum Chemistry packages comparison
Software packages availability
Information about the newest quantum chemistry software versions available on PL-Grid clusters. See also PL-Grid Infrastructure - scientific software availability.
HPC Centre | Gaussian | Turbomole | GAMESS | NWChem | ORCA | Terachem | ADF | CFOUR | CP2K | CPMD | Crystal09 | Dalton | DFT-D3 | Molcas | Molpro | MOPAC | Quantum Espresso | Siesta |
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ACK CYFRONET AGH | 09.D1 | 6.5 | 2012.R2 | 6.3 | | 1.5 | 2013.01 | 1.0 | 2.4 | 3.13.2 | | 2013.1 | 3.0.2 | | 2012.1.0 | | 5.0.2 | 3.2 |
ICM UW | 09.D1 | | 2012.R2 | ? | | | | 1.0 | | | | | | | | ? | | |
PSNC | 09.D1 | | 2009.R3 | 6.0 | | | | 1.0 | | 3.13.2 | | | | | | | 5.0.3 | |
CI TASK | 09.D1 | | 2012.R2 | 6.1.1 | | | | 1.0 | | | | 2.0 | | | | | 5.0.3 | |
WCSS | 09.D1 | 6.5 | 2013.R1 | 6.3 | 3.0.1? | | 2013.01 | 1.0 | 2.5.1 | 3.13.2 | 2.0.1 | 2013 | | 7.8 | 2012.1.5 | 7.1 | | 3.0-rc2 |
Software packages capabilities
Legend
In all tables below symbols have meaning shown in legend:
Symbol | Meaning |
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energy | electronic energy calculations only |
grad | analytic algorithm of computing gradients |
num grad | numerical differentiation for computing gradients |
freq | analytic algorithm of computing vibrational frequencies |
num freq | numerical differentiation for computing vibrational frequencies |
RI | Resolution of Identity/Density Fitting algorithm available |
CD | Choleski Decomposition algorithm available |
Self-consistent ab initio and DFT methods (in vacuum)
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
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RHF | freq | freqRI | grad | freq | freq | freq | grad | |
UHF | freq | freqRI | grad | grad | freq | freq | grad | |
ROHF | freq | freqRI | grad | freq | grad | freq | grad | |
DFT | freq | freqRI | | grad | freq | | grad | freq |
Methods of solvents or environment treatment
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
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PCM | x | | | x | | | | |
Onsager model | x | | | | | | | |
EFP | | | | x | | | | |
COSMO | | x | x | | x | x | | x |
Self-consistent ab initio and DFT methods (in solvents)
Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
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RHF | freq | num freqRI | grad | grad | num grad | grad | | |
UHF | freq | num freqRI | grad | grad | num grad | grad | | |
ROHF | freq | num freqRI | grad | grad | num grad | grad | | |
DFT | freq | num freqRI | | grad | num grad | grad | | freq |
Basis sets
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
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GTO | x | x | x | x | x | x | x | |
STO | | | | | | | | x |
PW | | | | | x | | | |
...