Show Menu
Cheatography
  1. Home >
  2. Software >

Gamess/Linux Keyboard Shortcuts by [deleted]

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
       
 

Metadata

  • Languages:
  • Published: 27th October, 2018

Comments

No comments yet. Add yours below!

Add a Comment

Your Comment

Please enter your name.

    Please enter your email address

      Please enter your Comment.

          Related Cheat Sheets

          tmux the terminal multiplexer Cheat Sheet
          Ubuntu Compose Key Combinations Cheat Sheet
          Awesome Window Manager 3.x Cheat Sheet