TeraChem
TeraChem is general purpose quantum chemistry software designed to run on Nvidia CUDA-enabled GPU architectures under a 64-bit Linux operating system.
Installed versions:
TeraChem version 1.96H-beta-230511 [c1cd18840b1d12df7afe4db064ccb603c02c0810]
TeraChem manual can be downloaded from here: http://www.petachem.com/doc/userguide.pdf
Submitting a TeraChem calculation
This ‘source’ command is needed once per session:
source /opt/software/packages/TeraChem/SetTCVars.sh
This commands starts TeraChem:
terachem ~/user-inputs/calculation1.in
An example TeraChem input has two parts, the molecule geometry in “.xyz” format
28
C -2.360531 -0.566955 -0.556000
C -1.547996 -1.213282 0.597000
H -1.619087 -2.311341 0.530000
H -2.005250 -0.906660 1.553000
C -0.055357 -0.776046 0.597000
C 2.243811 -0.978142 -0.497000
C 1.547996 1.213282 0.597000
C 2.360531 0.566955 -0.556000
C 0.055357 0.776046 0.597000
C 0.758172 -1.415373 -0.570000
H 2.692116 -1.345771 0.441000
H 2.005250 0.906660 1.553000
H 2.005229 0.931661 -1.532000
C -0.758172 1.415373 -0.570000
H 0.356938 -1.132705 -1.553000
H 0.397951 -1.148671 1.531000
H 2.805185 -1.429678 -1.337000
H 1.619087 2.311341 0.530000
H 3.421293 0.854833 -0.457000
H -0.397951 1.148671 1.531000
H 0.699082 -2.514422 -0.497000
C -2.243811 0.978142 -0.497000
H -0.356938 1.132705 -1.553000
H -0.699082 2.514422 -0.497000
H -3.421293 -0.854833 -0.457000
H -2.005229 -0.931661 -1.532000
H -2.805185 1.429678 -1.337000
H -2.692116 1.345771 0.441000
And the input file that specifies the job parameters
# basis set
basis 6-31+gs
# coordinates file
coordinates cis-decalin.xyz
# molecule charge
charge 0
# SCF method (rhf/blyp/b3lyp/etc...): DFT-B3LYP
method b3lyp
convthre 1.0e-5
threall 1.0e-9
# specify the DFT grid type (0/1/2/3/4/5)
# 2 means 6000-7000 points per atom
dftgrid 2
# add dispersion correction (DFT-D)
dftd d3
# type of the job (energy/gradient/md/minimize/ts): single-point energy
run gradient
end
Update: 2025.03.28.