Sample Jobs

Below is a list of the test scripts that are found in the directory ePolyScatE/tests. Required environment variables are discussed here.

Test Scripts

Almost of all of the tests have four files associated with them, the .inp file contains the input data, the .ostnd file which is the standard output of this job run, the output from a standard quantum chemistry code which is used as input by the scattering codes (.g03 or .molden), and the job used to run the quantum chemistry code (.g03.job or .molpro)

Test 01
CH4 using Gaussian 03 output, A1, static exchange+model polarization (se+mp)
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 02
CH4 using Gaussian 03 output, T2, static exchange with orthogonalization
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 03
N2, using molden output, DCS using D-inf-h symmetry
Input Data Standard output molden output MOLPRO input
Test 04
SiH4, Gaussian 03 output, several energies, T-matrix form
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 05
SF6, Gaussian 03 output, A1G, se+mp
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 06
N2, using molden output, several very low energies (0.001 eV) SG (sigma-g) symmetry, SECP
Input Data Standard output molden output MOLPRO input
Test 07
N2, using molden output, static-exchange at an energy in the region of the pi-g shape resonance
Input Data Standard output molden output MOLPRO input
Test 09
SF6, Gaussian 03 output, expand HOMO and LUMO
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 10
N2, using molden output, resonance search for the pi-g shape resonance
Input Data Standard output molden output MOLPRO input
Test 12
N2, using molden output,(3-sigma-g)^-1 e-ion scattering calculation
Input Data Standard output molden output MOLPRO input
Test 13
N2, using molden output,(3-sigma-g)^-1 photoionization calculation
Input Data Standard output molden output MOLPRO input
Test 15
N2, using molden output, DCS using D-inf-h symmetry and local approximation for higher l partial waves
Input Data Standard output molden output MOLPRO input
Test 17
SF6, Gaussian 03 output, photoionization out of the S 1s orbital
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 18
CH4 using Gaussian 03 output, using a large aug-cc-pVQZ basis set, photoionization
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 19
CH4 using Gaussian 03 output, using a large aug-cc-pVQZ basis set, scattering using local potential only
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 20
C6H6, A1G, SECP
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 21
C6F3H3 test single-center expansion in D3h symmetry
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 22
electron scattering from C2H6 staggered
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 25
photoionization of SiF4 in a D2d distorted geometry
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 26
electron scattering from C60
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 27
photoionization of the open shell NO2 molecule
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 28
SiF4, normal mode analysis
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 29
SiF6 with orthogonality constraints,compares K and T matrix calculation
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 30
H2O, Gaussian 03 output, electron scattering from H2O
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 31
N2O, molden output, electron scattering
Input Data Standard output molden output MOLPRO input
Test 32
positron scattering from CH4 using Gaussian 03 output, A1, static+BN polarization
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 33
positron scattering from C2H2 using Gaussian 03 output, A1, static+DPM (from T. Gibson) polarization
Input Data Standard output Gaussian 03 output
Test 34
N2, using molden output,(3-sigma-g)^-1 photoionization calculation, resonance search
Input Data Standard output molden output MOLPRO input