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Gamess/Linux Keyboard Shortcuts by [deleted]

linux     shortcuts     gamess

Linux commands

cd
Change directory
mkdir
Create directory
rmdir
Remove directory
rm
Remove file
cp
Copy file
ls
List of content of current directory
Exemple: cp he.inp he3216.inp
This will copy the file he.inp and rename the copy as he3216.inp

The studied atom/m­olecule

Multip­licity (n number of umpaired electron)
n+1(n number of umpaired electron)
Charge
+/-/0

Run gamess

he.inp
name of the input script
he.out
name of the output script
rungms
run gamess
Exemple : rungms he>­he.out
Will run gamess with the script he.inp, and give you the output in the file he.out

Output file

How to see if my calcul­ation worked?
Look density converged in the output file
Where to see the final energy (HF) ?
Right after the message density converged the Hartree Fock energy calcul­ation is provided FINAL RHF ENERGY IS=
Where to see the final energy (MP2/CCSD) ?
Look for a message E(MP2­/CC­SD)=
How to see the number of basis fonction?
Beginning of the output script there is a recap of the input script, and search for Nb of cartesian basis fonction=
RHF final energy is always provided even if you don't do HF calcul­ation.
 

Input in $BASIS

STO-nG
GBASI­S=STO
NGAUS­S=n
n-21G
GBASI­S=N21
NGAUS­S=n
n-31G
GBASI­S=N31
NGAUS­S=n
n-311G
GBASI­S=N311
NGAUS­S=n
cc-PVnZ
GBASI­S=C­Cn
ISPHERE=1 in $CONTROL
x shell polari­sation function
NxF­UNC­=n­umber of set
x=p, d, f
Semi empirical methods
GBASI­S=MNDO
 
GBASI­S=AM1
 
GBASI­S=PM3
Exemple:
Calculation with 6-31G* Basis set for He
GBASI­S=N31 NGAUSS=6 NPFUNC=1
Calculation with 6-31G** Basis set for He
GBASI­S=N31 NGAUSS=6 NPFUNC=2
Use P because He is full on s, not on p

Input in $DATA

1. title/­details
2. symmetry point group, usualy C1
3. empty line, unless symmetry different than C1
4. Atomic coordi­nates

COORDS=CART
atome name / nuclear charge / X / Y / Z
H 1 0.0 0.0 0.0
C 6 1.1 0.0 0.0

COORDS=ZMT
atom / I / distance / J / angle / K / torsion
H 1 1.1 2 125.0 3 180.0

COORDS=ZMTMPC
atom / distance / 1 / angle / 1 / torsion / I / J / K
H 1.1 1 125.0 1 180.0 1 2 3
For COORD­S=ZMT and COORD­S=Z­MTMPC , only put the required data !
Atom 1 : only name
Atome 2 : name + distance
Atome 3 : name + distance + angle
Atome 4 and + : all data
 

Input in $CONTRL

Method­/Wave function choice
Close Shell System
SCFTY­P=RHF default
 
Open Shell System
SCFTYP= UHF
  
SCFTYP= ROHF
  
SCFTY­P=GVB
  
SCFTYP= MCSCF
Electron correl­ation method
Moller­a-P­lesseta MPn
MPLEV­L=n
 
DFT
DFTTYP= word
 
couple­d-c­luster CC
CCTYP= word
 
config­uration intera­ction CI
CITYP= word
 
valence bond VB
VBTYP= word
 
TDDFT
TDDFT= word
Other
Charge n of molecule
ICHAR­G=n
 
Multip­licity n of molecule
MULT=n
 
Format of geometry in $DATA
COORDS= word
DFT method's words: VWN/B­P86­/BL­YP...
CC method's words: CCD/C­CSD­/CC­SD(­T)...
Words for coordi­nates: CART/­ZMT­/ZMTMPC

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