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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

ACK CYFRONET AGH | 09.D1 | 6.6 | 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 | 6.6 | 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 |

In all tables below symbols have meaning shown in legend:

Symbol | Meaning |
---|---|

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 |

Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

RHF | freq | freq^{RI} | grad | freq | freq | freq | grad | |

UHF | freq | freq^{RI} | grad | grad | freq | freq | grad | |

ROHF | freq | freq^{RI} | grad | freq | grad | freq | grad | |

DFT | freq | freq^{RI} | grad | freq | freq | grad | freq |

Could be used with correlation functionals form table below

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

S | x | x | ||||||

XA | x | |||||||

B | x | x | ||||||

PW91 | x | |||||||

mPW | x | |||||||

G96 | x | |||||||

PBE | x | x | ||||||

O | x | |||||||

TPSS | x | |||||||

RevTPSS | x | |||||||

BRx | x | |||||||

PKZB | x | |||||||

PBEh | x |

**Correlation Functionals**

Could be used with exchange functionals form table above

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

VWN | x | x | ||||||

VWN5 | x | x | ||||||

LYP | x | x | ||||||

PL | x | |||||||

P86 | x | x | ||||||

PW91 | x | |||||||

B95 | x | |||||||

PBE | x | x | ||||||

TPSS | x | x | ||||||

RevTPSS | x | |||||||

KCIS | x | |||||||

BRC | x | |||||||

PKZB | x |

**Exchange-Correlation Functionals**

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

VSXC | x | |||||||

HCTH/* | x | |||||||

tHCTH | x | |||||||

M06L | x | |||||||

B97D | x | |||||||

SOGGA11 | x | |||||||

M11L | x | |||||||

MN12L | x | |||||||

N12 | x |

Functionals which include of Hartree-Fock exchange with DFT exchange-correlation

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

B3LYP | x | |||||||

B3P86 | x | |||||||

B3PW91 | x | |||||||

B1LYP | x | |||||||

B1B95 | x | |||||||

B98 | x | |||||||

B971 | x | |||||||

B972 | x | |||||||

PBE1PBE | x | |||||||

HSEH1PBE (HSE06) | x | |||||||

PBEh1PBE | x | |||||||

OLYP | x | |||||||

TPSSh | x | |||||||

BMK | x | |||||||

M05 | x | |||||||

M052X | x | |||||||

M06 | x | |||||||

M06HF | x | |||||||

M062X | x | |||||||

X3LYP | x | |||||||

BHandH | x | |||||||

BHandHLYP | x | |||||||

APFD | x | |||||||

HISSbPBE | x | |||||||

M11 | x | |||||||

SOGGA11X | x | |||||||

N12SX | x | |||||||

MN12SX | x |

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

APFD | x | |||||||

B97D | x | |||||||

B97D3 | x | |||||||

wB97xD | x | |||||||

DFT-D2, DFT-D3 correcion | x |

Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

LC-wPBE | x | |||||||

CAM-B3LYP | x | |||||||

wB97XD | x | |||||||

wB97X | x | |||||||

wB97 | x | |||||||

LC-BLYP | x |

Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

PCM | x | x | ||||||

Onsager model | x | |||||||

EFP | x | |||||||

COSMO | x | x | x | x | x |

Method | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

RHF | freq | num freq^{RI} | grad | grad | num grad | grad | ||

UHF | freq | num freq^{RI} | grad | grad | num grad | grad | ||

ROHF | freq | num freq^{RI} | grad | grad | num grad | grad | ||

DFT | freq | num freq^{RI} | grad | num grad | grad | freq |

Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

GTO | x | x | x | x | x | x | x | |

STO | x | |||||||

PW | x |

In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.

Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|

3-21G | H-Xe (+) | |||||||

6-21G | H-Cl (*,**) | |||||||

4-31G | H-Ne (*,**) | |||||||

6-31G | H-Kr (*,**,+,++) | |||||||

6-311G | H-Kr (*,**,+,++) | |||||||

D95 | H-Cl (without Na and Mg;*,**,+,++) | |||||||

D95V | H-Ne (*,**,+,++) | |||||||

LanL2DZ | H, Li-La, Hf-Bi | |||||||

(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||

(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||

(aug-)cc-pQTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | |||||||

(aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr | |||||||

(aug-)cc-pV5Z | (H, B-O),H, B-Ne | |||||||

SV and SVP | H-Kr | |||||||

TZV and TZVP | H-Kr | |||||||

QZVP | H-La, Hf-Rn | |||||||

Def2-SV/SVP | H-La, Hf-Rn | |||||||

Def2-TZVP/TZVPP | H-La, Hf-Rn | |||||||

Def2-QZVP/QZVPP | H-La, Hf-Rn |

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