Versions Compared

Old Version 15

changes.mady.by.user Klemens Noga

Saved on

compared with

New Version Current

changes.mady.by.user Klemens Noga

Saved on

Key

  • This line was added.
  • This line was removed.
  • Formatting was changed.

...

Quantum Chemistry packages comparison

Software packages availability

...

HPC CentreGaussianTurbomoleGAMESSNWChemORCATerachemADFCFOURCP2KCPMDCrystal09DaltonDFT-D3MolcasMolproMOPACQuantum EspressoSiesta
ACK CYFRONET AGH09.D16.620122013.R2R16.3 1.52013.011.02.5.413.1317.21 2013.13.0.2 2012.1.013 5.0.233.2
ICM UW09.D1 2012.R2    1.0       ?  
PSNC09.D1 2009.R36.0   1.0 3.13.2      

5.0.3

 
CI TASK09.D1 2012.R26.1.1   1.0   2.0    5.0.3 
WCSS09.D16.62013.R16.353.0.1? 2013.011.02.5.13.13.22.0.12013 7.82012.1.57.1 3.0-rc2

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqfreqRIgradfreqfreqfreqgrad 
UHFfreqfreqRIgradgradfreqfreqgrad 
ROHFfreqfreqRIgradfreqgradfreqgrad 
DFTfreqRIfreqRIgradRIgradfreqfreqRIgradfreq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below 

Post-HF methods (in vacuum)

SxxxxxxBxPW86 xxxxxxxPKZB
MethodFunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqfreqRIgradRIxgradxgradxxxXAnum gradRI  
MP3freqenergynum grad     
MP4+num gradxxxxxxxxenergynum gradBR      
CIS freq  num gradxenergyenergyxgrad  
CIPW91xgrad num gradxgradxenergyxnum gradRI  mPW
CC2  freqRI   xG96 xxx  
PBECCSDxnum freqxenergyRIxgradxenergyxenergyxnum gradRIx x 
CCSD+T(CCSD)PBE96    xenergy xxOx  xxx xTPSS
CCSD(T) energyRInum gradenergyenergynum gradRIx  
QCISDnum freq  x xRevTPSSxgrad  xnum gradRI   x
QCISD(T)num grad gradBRxx   num gradRI  
CASSCFfreq  gradenergyxgrad num grad  

Methods of solvents or environment treatment  

   PBEhx      LHFOEPxCS1CS2  
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
PCMx  xx  x   
Onsager modelx       
EFP   x    
COSMO x x xx    
HTBS       x
x

Self-consistent ab initio and DFT methods (in solvents)

  x
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqgradgradnum gradgradBEE     
UHFfreqnum freq

Correlation Functionals

Could be used with exchange functionals form table above  

gradgradnum gradgrad  
ROHFfreqnum freqgradgradnum gradgrad  
DFTfreqnum freqRI gradRIgradnum gradgradRI freq

Post-HF methods (in solvents)

xxxPW92xOPxxB88xxB95xxxx 
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
MP2freqnum freqRI gradenergy
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWNxxxxxxxx
VWN5xxxxxx x
LYPxxxxxxxx
PLx       
P86MP3xfreqxenergy x    xPW91 
MP4+ xenergyx x   x  
CISfreq  x     
CIPZ81    x    
CC2 num freqRI      
CCSDnum freqenergyRIx energyenergy   
CCSD+T(CCSD)    xenergy   
CCSD(T) energyRI x 
PBE

x

xxxxxxx
TPSSxx xxx x
energy   
QCISDnum freqRevTPSSx  x   xKCIS     
QCISD(T)  BRC       
CASSCFPKZBxfreq  energy    

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from table belowExchange-Correlation Functionals 

VSXC  HCTH/* tHCTHx      BW    SOGGA  SOGGA11M11L THGFLxTHGFCOxTH1
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
Sxxxxxxxx 
Xax    x x
Bxxx x xxxx
BR  x     
M06L

PW86

  x  x   x
M08PW91x xxxx x
B97DmPWx    x x
G96x xxxx   
PBExxxxxxxx
PBE96    x xx
Ox   xxx x
TPSSx    x x
MN12LRevTPSSx   x    x
N12BRxx       
PKZBx       
PBEhx       

LHF

 xx x   
OEP x      

TH2CS1

  x     
TH3CS2  x     
TH4HTBS  x     

Hybrid Functionals

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

x
BEE       x

Correlation Functionals

Could be used with exchange functionals from table above  

    B98B971B972    xxxxTPSS0BMKx
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VWN
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxxxxx
B3P86VWN5x x xx x x x
B3PW91LYPx x xx x x xx
B1LYPPLx    x  x 
B1B95P86xx  x x  x
B97PW91x xxxx x
PW92  x    xx
PZ81   x    
OP   xx x 
B88  x x   
PBE1PBEB95x  x  x   x
PBE0PBE

x

xxxxxxx
HSEH1PBE (HSE06)TPSSxx  xxx  x
PBEh1PBERevTPSSx   x    x
O3LYPKCISx       

TPSSh

BRCx   x     
PKZBx  x     

Exchange-Correlation Functionals 

M05x xxx   M052XM06M06LxxxxxxxBHandHxxBHandHLYPxAPFD HISSbPBEM11xxx N12SXMN12SX
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
VSXCx  x x   
HCTH/*x xxx   
tHCTHx   x xx   x
M06HFM06Lx xx x   x 
M062XM08  xx   M08  
B97Dxx    X3LYP   

BW

  x     
SOGGA  xxx   
SOGGA11x xxx    
M11Lx  x    
MN12Lx       
N12x    SOGGA11X   xx

THGFL

  x     

THGFCO

  x     

TH1

  

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemAPFDB97DxxxB97D3x
x     

TH2

ORCATerachemADF  x     

TH3

  x     

TH4

  x       
wB97xDx       

Hybrid Functionals

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

DFT-D2, DFT-D3 correcion SSB-DS12g
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
B3LYPxx xxxxx
B3P86x  x     
B3PW91x  x     
B1LYPx

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCAxxwB97XDxxxxxxxx  LC-PBExxHSE06
    x x
B1B95xTerachemADF  LC-wPBE  xx   CAM-B3LYP
B97  xxxxx 
B98x  xx   
wB97XB971x       
wB97B972x       
LC-BLYPPBE1PBEx  x x    
LC-PBE0xx  xxxx  x
HSEH1PBE (HSE06)x        
PBEh1PBEBNLx        
O3LYPLC-wPBEhx    x   

TPSSh

HSE03		xx x x x
TPSS0     x   
BMKx  x 

...

MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFPCMOnsager model   COSMO
   
M05x xxx   
M052Xx  x x   
M06x x x x   x
EFPM06L  xxx  x
M06HFx x xx x  x
M062Xx x

Self-consistent ab initio and DFT methods (in solvents)

UHFfreqnum freqRIgradROHFfreqnum freqRIgradDFT
xx  x
M08  xxx   
X3LYPx
MethodGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
RHFfreqnum freqRIgradgradnum gradgrad  x x gradxnum grad
BHandHgradx   x  gradxnum grad
BHandHLYPgradx   freqxnum freqRIx gradxnum grad
APFDgradx freq 

Basis sets

STOPW
     
HISSbPBEx       
M11x 
Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxxx    
SOGGA11Xx  xx   
N12SXx       
MN12SXx       

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

Functionals which include dispersion

   H-Ne (*,**) H-Kr (*,**,+,++)H-Kr (*,**,+,++)H-Cl (without Na and Mg;*,**,+,++)
FunctionalBasis setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
APFD3-21GH-Xe (+)x       6-21GH-Cl (*,**)
B97Dxx x x  4-31G
B97D3x    x  6-31G
wB97xDx       6-311G
DFT-D2, DFT-D3 correcionxx xx xx
SSB-D       D95x
S12g       
D95VH-Ne (*,**,+,++)       
x

Long range corrected functionals

 (H-Ar, Sc-Kr), H-Ar, Ca-Kr  (H-Ar, Sc-Kr), H-Ar, Ca-Kr
FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx  xxLanL2DZH, Li-La, Hf-Bi    
CAM-B3LYPx  (aug-)cc-pVDZxxxxx
wB97XDx  x x  (aug-)cc-pVTZ
wB97Xx  x xx 
wB97x  x 
(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 SVPH-Kr       
xx 
LC-BLYPx  xxx  
LC-PBE0x   x   
LC-PBE    x   
BNL    x   
LC-wPBEh    x   
HSE03x   x   
HSE06x   x   

Basis sets

Types of basis sets

Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxxx 
STO       x
PW    x   

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

 HLa HfRnDef2SV/SVPLa, Hf-Def2-TZVP/TZVPP-La, HfDef2-QZVP/QZVPP-La, Hf 
Basis setGaussianTurbomoleMolproGAMESSNWChemORCATerachem
STO-nGH-Xe H-NeH-XeH-I  H-Cd
3-21GH-Xe (+)H-Ar H-TeH-XeH-XeH-XeH-Cs
6-21GH-Cl (*,**)
 H-ArH-ZnH-Cl 
4-31GH-Ne (*,**)  H-Ne, P-ClH-Cl H-Ar
6-31GH-Kr (*,**,+,++)H-Ar (*) H-KrH-Ca H-Zn
6-311GH-Kr (*,**,+,++)H-Ar, Ga-Kr (*,**) H-NeH-I H-Kr
D95H-Cl (without Na and Mg;*,**,+,++)  H-AlH-Cl H-Cl
D95VH-Ne (*,**,+,++)  H,Li, Be-Ne, Al-Cl, K-Kr H-Ne 
LanL2DZH, Li-La, Hf-BiK-Au  H, Li-La, Hf-BiH, Li-La, Hf-Bi 
(aug-)cc-pVDZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Zn
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pVQZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pV5Z(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr H-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Kr
(aug-)cc-pV6Z(H, B-O),H, B-Ne  H-Li, Be-Ne, Na-Ar, K-CaH-ArH-Ar 
(aug-)cc-pCVDZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCVTZ H-KrH-KrH-ArLi-Ar H-ArH-Kr
(aug-)cc-pCVQZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCV5Z H-KrH-KrH-NeB-Ar H-Ne 
(aug-)cc-pCV6Z  H-Ar B-Ar  
SV and SVPH-KrH-KrH-Kr H-KrH-ArH-Ne
TZV and TZVPH-KrH-KrH-KrH, Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-ArH-Ne
QZVPH-La, Hf-RnH-KrH-Kr  H-Ar 
def2-SV/SVPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-TZVP/TZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-QZVP/QZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
EPR-II, EPR-IIIH, B, C, N, O, FTZV and TZVPH-Kr     H, B, C, N, O, F QZVP
IGLO-II, IGLO-III      H,C,N,O,F, Al, Si, P, S, ClH,C,N,O,F, Al, Si, P, S, Cl
def2-SVPD H-RnH-Rn  H-Rn   
def2-TZVPD/TZVPPD  H-RnH-Rn  H-Rn   
def2-QZVPD/QZVPPD  H-RnH-Rn    H-Rn