???:GAMESS?????

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???GAMESS?????

• ??GAMESS???????
• ??GAMESS???????
• ??GAMESS?????
• ??GAMESS?????
• ??GAMESS?????????
• http//www.msg.ameslab.gov/GAMESS/GAMESS.html

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??GAMESS????

• NRCC??,1977,10-1981,9, DOE and NSF
• ???? Program QG01 (1980), 1987, 2003
• (3) North Dakota State University prior to
  1992, and now continues at Iowa State University.

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(4) 1999??? windows??,?Alex. A. Granovsky,
Laboratory of Chemical Cybernetics, Moscow State
University?? (5)2003?LINUX???UNIX?? (6)2006?2?22??
(7)???? 1991???,1999 TCGMSG 1999-2004 DDI
??new DDI ??SMP
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??????

• RHF, UHF, ROHF, GVB, MCSCF???
• ???????,DFT,CI, MP2,CC EOM-CC(equation of motion)
• semi-empirical MNDO, AM1, or PM3(RHF,UHF,ROHF,GVB)
  
• analytic energy gradientsall SCF and
  DFT wavefunctions, plus closed or open shell MP2
  or closed shell CI.

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• Optimizes molecular geometries
• Locates saddle points
• Computes the energy hessian, and thus normal
  modes, vibrational frequencies, and IR
  intensities.
• anharmonic vibrational frequencies and
• intensities (fundamentals or overtones)
• energy decomposition

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• Traces the intrinsic reaction path
• Traces gradient extremal curves
• Follows the dynamic reaction coordinate
• Computes excited state energies, wavefunctions
  SCF(ROHF,MCSCF) CI(RHF) EOM-CC
• Evaluates relativevistic effect

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• Evaluates spin-orbit coupled wavefunctions
• Perform Fragment Molecular Orbital(FMO) method
  all-electron calculation
• JCP, 120, 6832(2004)
• TINKER http//www.msg.ameslab.gov/GAMESS/GAMESS.ht
  ml
• VB2000 http//www.scinetec.com/vb
• NBO http//www.chem.wisc.edu/nbo5

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• ?????
• JACS, 104, 960(1982)
• JACS, 113,5231(1991)
• Theoret. Chim. Acta, 83, 57(1992)
• JPC,99, 8091(1995) HB system

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????

• effective fragment potentials (EFP)
• JPCA, 104, 6656(2000)
• polarizable continuum model (PCM)
• Theoret. Chim. Acta, 109, 71(2003)
• J. Comput. Chem., 25, 1449(2004)
• conductor-like screening model (COSMO)
• JCP, 106, 6622(1997)
• self-consistent reaction field (SCRF)
• JPC 97, 11901(1993)

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SCFTYP RHF ROHF
UHF GVB MCSCF Energy
CDFP CDP CDP CDP CDFP
analytic gradient CDFP CDP CDP CDP
CDFP Analytic Hessian CDP CDP
- CDP CDP CI energy
CDP CDP - CDP CDP
CI gradient CD - -
- - MP2 energy
CDFP CDP CDP CP
MP2 gradient CDFP DP CDP
- - CC energy
CDF - - -
- EOMCC excitation CD -
- - - DFT energy
CDFP CDP CDP DFT gradient
CDFP CDP CDP MOPAC
energy yes yes yes yes
- MOPAC gradient yes yes
yes - -
C Conventional
F Fragment MO
D Direct
P Parallel
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??????

• 2000 atoms
• 5000 total number of shells
• 20000 symmetry unique Gaussian primiti
• Each contraction can contain no more than 30
  gaussians.
• total number of contracted basis functions, or
  AOs, cannot exceed 8192.

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??????

• ????
• (1)?????,????,????,????????
• (2)??????? DATA ECP END
• (3)??????

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????

• Molecule, basis, wavefunction specification
• CONTRL chemical control data
  
• SYSTEM computer related control data
  
• BASIS basis set
  
• DATA molecule, basis set
  
• ZMAT coded z-matrix
  
• LIBE linear bend data
  
• SCF HF-SCF wavefunction control
  
• SCFMI SCF-MI input control data
  
• DFT density functional input
  
• MP2 2nd order Moller-Plesset
  
• GUESS initial orbital selection
  
• VEC orbitals
  (formatted)
• MOFRZ freezes MOs during SCF runs
  

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Potential energy surface options
STATPT geometry search control
TRUDGE nongradient optimization
TRURST restart data for TRUDGE
FORCE hessian, normal
coordinates CPHF
coupled-Hartree-Fock options
HESS force constant matrix (formatted)
GRAD gradient vector (formatted)
DIPDR dipole deriv. matrix
(formatted) VIB HESSIAN restart
data (formatted) MASS isotope
selection IRC
intrinsic reaction path
VSCF vibrational SCF and MP2
VIBSCF VSCF restart data (formatted)
DRC dynamic reaction path
GLOBOP Monte Carlo global
fragment opt GRADEX gradient
extremal path SURF
potential surface scan
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Interpretation, properties LOCAL
orbital localization control
TWOEI J,K integrals (formatted)
TRUNCN localized orbital truncations
ELMOM electrostatic moments
ELPOT electrostatic potential
ELDENS electron density
ELFLDG electric
field/gradient POINTS
property calculation points
GRID property calculation mesh
PDC MEP fitting mesh
MOLGRF orbital plots
STONE distributed multipole
analysis RAMAN Raman intensity
ALPDR alpha
polar. der. (formatted) MOROKM
Morokuma energy decomposition
FFCALC finite field polarizabilities
TDHF time dependent HF NLO properties
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Solvation models EFRAG effective
fragment potentials FRAGNAME
specific named fragment pot.
FRGRPL inter-fragment repulsion
PCM polarizable continuum model
PCMCAV PCM cavity generation
NEWCAV PCM escaped charge
cavity IEFPCM PCM integral
equation form. data DISBS PCM
dispersion basis set DISREP
PCM dispersion/repulsion
COSGMS conductor-like screening model
SCRF self consistent reaction field
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MCSCF and CI wavefunctions, and their
properties CIINP control over CI
calculation DET
determinant full CI for MCSCF
CIDET determinant full CI
GEN determinant general CI for MCSCF
CIGEN determinant general CI
GCILST general determinant list
DRT distinct row table
for MCSCF CIDRT distinct row
table for CI MCSCF
parameters for MCSCF
MCQDPT multireference pert. theory
CISORT integral sorting
GUGEM Hamiltonian matrix formation
GUGDIA Hamiltonian
eigenvalues/vectors GUGDM 1e-
density matrix GUGDM2
2e- density matrix
LAGRAN CI lagrangian matrix
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contrl scftyprhf runtypoptimize nosym1
coordzmt end system timlim90 mwords20
memddi10 end statpt hessguess nstep100
end basis gbasisam1 end guess
guesshuckel end data Illustration of
coordinate systems C1 O H 1 r1 H 1 r1 2
a1 R11.05 A1104.5 END
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STATPT

• MethodNR, RFO,SCHLEGEL, CONOPT
• OPTTOL (0.0001)
• NSTEP (20)
• DXMAX
• IFREEZ(1)1,3
• HESSguess, read, calc
• HSSEND.T. or .F.

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conopt

• Methodconopt
• Ifolown

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BASIS

• GBASISSTO,N21,N31,N311,DZV,DH,BC,
• TZV, MC
• CCn ACCn nD,T,Q,5,6
• SBK, HW
• MNDO, AM1, PM3
• NGAUSSN
• NDFUNCm
• NFFUNCm ISPHER-1, 0,1
• NPFUNCm
• DIFFSPm
• DIFFSm

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DATA (???)

• ??
• ???
• ??
• ?????
• ??
• ????
• END

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CONTRL SCFTYPRHF RUNTYPOPTIMIZE COORDZMT
END SYSTEM TIMLIM5 MWORDS20 END BASIS
GBASISSTO NGAUSS2 END DATA Methylene...1-A-1
state...MCSCF/STO-2G Cnv 2 C H 1 rCH H 1 rCH 2
aHOH rCH1.09 aHOH99.0 END
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CONTRL SCFTYPRHF RUNTYPHESSIAN ECPSBKJC
NZVAR1 END SYSTEM TIMLIM15 MEMORY900000
END GUESS GUESSHUCKEL END ZMAT
IZMAT(1)1,1,2 END DATA diatomic
phosphorous Dnh 4 PHOSPHORUS 15.0 0.000
0.000 0.9393 SBKJC D 1 1 0.45 1.0
END
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CONTRL SCFTYPNONE CITYPGUGA RUNTYPTRANSITN
UNITSBOHR END SYSTEM TIMLIM1 MWORDS15 END
BASIS GBASISN31 NGAUSS6 END DRT1
GROUPC2V IEXCIT2 NFZC1 NDOC4 NVAL2 END
TRANST NFZC1 IROOTS(1)2 END DATA WATER
MOLECULE...6-31G...TRANSITION MOMENT CNV
2 OXYGEN 8.0 0.0 0.0 0.0 HYDROGEN
1.0 0.0 1.428 -1.096 END
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GUESS

• GUESS HUCKEL
• HCORE
• MOREAD
• NORBn
• NORDER 0
• 1
• IORDER
• JORDER
• MIX.F.

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ZMAT

• NZVAR?0
• IZMAT(1)

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IRC

• PACEGS2 Gonzalez-Schlegel
• LINEAR Euler
• QUAD
• AMPC4 Adams-Moulton
• RK4 Runge-Kutta
• STRIDE
• NPOINT
• SADDLE
• FORWARD
• FREQ
• CMODE

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IRC

• NEXTPT
• STOTAL

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Example

• CONTRL SCFTYPRHF RUNTYPIRC NZVAR3 END
• SYSTEM TIMLIM5 MEMORY400000 END
• IRC PACEGS2 SADDLE.TRUE. TSENGY.TRUE.
• FORWRD.FALSE. NPOINT50 END
• GUESS GUESSHUCKEL END
• ZMAT IZMAT(1)1,1,2 1,1,3 2,2,1,3 END
• BASIS GBASISSTO NGAUSS3 END
• DATA
• HYDROGEN CYANIDE...STO-3G...INTRINSIC REACTION
  COORDINATE
• CS
• NITROGEN 7.0 -.0004620071 .0002821165
  .0000000000
• CARBON 6.0 1.2208931990 -.0003427488
  .0000000000
• HYDROGEN 1.0 .8654562191 1.1478852258
  .0000000000
• END

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HESS ENERGY IS -91.5648510307 E(NUC) IS
23.4154954113 1 1 1.10665682E00
1.58946320E-02 0.00000000E00-1.09175948E00-7.457
32474E-03 1 2 0.00000000E00-1.48973429E-02-8.43
730726E-03 0.00000000E00 2 1
1.58946320E-02-2.42592305E-02 0.00000000E00-6.704
29689E-02 1.06160639E-01 2 2 0.00000000E00
5.11483369E-02-8.19014080E-02 0.00000000E00 3
1 0.00000000E00 0.00000000E00-4.00371852E-08
0.00000000E00 0.00000000E00 3 2
1.80347127E-08 0.00000000E00 0.00000000E00
2.22548371E-08 4 1-1.09175948E00-6.70429689E-02
0.00000000E00 1.02817204E00 4.01673446E-02 4
2 0.00000000E00 6.35874416E-02 2.68756243E-02
0.00000000E00 5 1-7.45732474E-03
1.06160639E-01 0.00000000E00 4.01673446E-02
1.52947474E-01 5 2 0.00000000E00-3.27100199E-02
-2.59108113E-01 0.00000000E00 6 1
0.00000000E00 0.00000000E00 1.80347127E-08
0.00000000E00 0.00000000E00 6
2-9.87519871E-09 0.00000000E00
0.00000000E00-8.04548379E-09 7
1-1.48973429E-02 5.11483369E-02 0.00000000E00
6.35874416E-02-3.27100199E-02 7 2
0.00000000E00-4.86900987E-02-1.84383170E-02
0.00000000E00 8 1-8.43730726E-03-8.19014080E-02
0.00000000E00 2.68756243E-02-2.59108113E-01 8
2 0.00000000E00-1.84383170E-02 3.41009521E-01
0.00000000E00 9 1 0.00000000E00
0.00000000E00 2.22548371E-08 0.00000000E00
0.00000000E00 9 2-8.04548379E-09
0.00000000E00 0.00000000E00-1.42096449E-08 END
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PCM

• SOLVNTH2O, CH3OH, C2H5OH, CHCl3,
• CH2Cl2, C2H4Cl2, CCl4, C6H6, C6H5CH3, C6H5Cl,
  CH3NO2, C7H16, C6H12, C6H5NH2, CH3COCH3, THF,
  DMSO INPUT
• RSOLV, EPS

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contrl scftyprhf runtypoptimize end system
memory300000 end statpt opttol2d-4 end
basis gbasisn31 ngauss6 ndfunc1 end guess
guesshuckel end pcm solvntwater end
data a water molecule solvated by water Cnv
2 O H 1 rOH H 1 rOH 2 aHOH rOH0.95 aHOH104.5
end
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SCRF

• DIELEC
• RADIUS

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DET

• NCORE
• NACT
• NELS
• NSTATE

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DRT

• GROUP
• FORS.F.
• NMCC core orbital
• NDOC, NAOS, NBOS, NALP, NVAL
• NEXT External orbitals

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MCSCF

• FOCAS.F. First order converg.
• SOSCF.T. Appro. Second order congerg.
• FORS.T.
• ACCURCY1.d-5
• MAXIT

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CONTRL SCFTYPMCSCF RUNTYPOPTIMIZE NZVAR3
COORDZMT END SYSTEM TIMLIM5 MEMORY300000
END BASIS GBASISSTO NGAUSS2 END
DATA Methylene...1-A-1 state...MCSCF/STO-2G Cnv
2 C H 1 rCH H 1 rCH 2 aHOH rCH1.09 aHOH99.0
END ZMAT IZMAT(1)1,1,2, 1,1,3, 2,2,1,3
END DET NCORE3 NACT2 NELS2 END
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CONTRL SCFTYPMCSCF MPLEVL2 END SYSTEM
TIMLIM8 MEMORY300000 END BASIS GBASISN21
NGAUSS3 END DATA WATER...3-21G
BASIS...FORS-MCSCF...EXPERIMENTAL GEOMETRY Cnv
2 Oxygen 8.0 Hydrogen 1.0 0.0
0.7572157 0.5865358 END GUESS GUESSMOREAD
NORB13 END DET NCORE1 NACT6 NELS8
END MCQDPT NSTATE1 ISTSYM1 INORB0 END
VEC END
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MOROKM

• BSSE.F.
• IATM(1)
• ICHM(1)
• CTPSPL.T.
• K. Morokuma, J. Chem. Phys., 55, 1236(1971)
• W. Chen, M.S. Gordon, J. Phys. Chem.,100,
• 14316(1996).

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GAMESS??????

• ???????
• ??????
• ????????(IRC)
• ??MCSCF

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????????
CONTRL SCFTYPRHF RUNTYPSADPOINT NZVAR0 END
SYSTEM TIMLIM100 MEMORY400000 END GUESS
GUESSHUCKEL END BASIS GBASISSTO NGAUSS3
END DATA HYDROGEN CYANIDE...STO-3G...INTRINSIC
REACTION ORDINATE CS NITROGEN 7.0
-.0004620071 .0002821165 .0000000000 CARBON
6.0 1.2208931990 -.0003427488
.0000000000 HYDROGEN 1.0 .8654562191
1.1678852258 .0000000000 END ????
PUNCH??
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??????

• CONTRL SCFTYPRHF RUNTYPHESSIAN END
• SYSTEM TIMLIM100 MEMORY400000 END
• GUESS GUESSHUCKEL END
• BASIS GBASISSTO NGAUSS3 END
• DATA
• HYDROGEN CYANIDE...STO-3G...INTRINSIC REACTION CS
• CS
• NITROGEN 7.0 -.0004620071 .0002821165
  .0000000000
• CARBON 6.0 1.2208931990 -.0003427488
  .0000000000
• HYDROGEN 1.0 .8254562191 .1478852258
  .0000000000
• END
• ???? PUNCH??

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??IRC??

• ????
• ????

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??MCSCF?CASPT2??

• ????
• ????