This will copy the file he.inp and rename the copy as he3216.inp
The studied atom/molecule
Will run gamess with the script he.inp, and give you the output in the file he.out
RHF final energy is always provided even if you don't do HF calculation.
Input in $BASIS
Calculation with 6-31G* Basis set for He
Calculation with 6-31G** Basis set for He
Use P because He is full on s, not on p
Input in $DATA
Atom 1 : only name
Atome 2 : name + distance
Atome 3 : name + distance + angle
Atome 4 and + : all data
Input in $CONTRL
DFT method's words:
CC method's words:
Words for coordinates:
Download the Gamess/Linux Keyboard Shortcuts
Share This Cheat Sheet!
Your Download Will Begin Automatically in 5 Seconds.