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) Note that after 2006 there is a change in the format of the molden files produced by MOLPRO. More recent files should be read using the 'molden2006' option in the Convert command, as is done in test08. test08.

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 08
F2-, using molden output, static-exchange photo detachment
Input Data Standard output molden output (2006 version) 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 11
N2, using molden output,(3-sigma-g)^-1 e-ion scattering calculation
Input Data Standard output molden output MOLPRO input
Test 12
N2, using Gaussian 03 output,(3-sigma-g)^-1 photoionization calculation for comparison with test20 in mccin
Input Data Standard output Gaussian output Gaussian input
Test 13
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 14
SF6, Gaussian 03 output, photoionization out of the S 1s orbital
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 15
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 16
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 17
C6H6, A1G, SECP
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 18
C6F3H3 test single-center expansion in D3h symmetry
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 19
electron scattering from C2H6 staggered
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 20
photoionization of SiF4 in a D2d distorted geometry
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 21
electron scattering from C60
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 22
photoionization of the open shell NO2 molecule
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 23
SiF4, normal mode analysis
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 24
SiF6 with orthogonality constraints,compares K and T matrix calculation
Input Data standard output Gaussian 03 output Gaussian 03 input
Test 25
H2O, Gaussian 03 output, electron scattering from H2O
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 26
N2O, molden output, electron scattering
Input Data Standard output molden output MOLPRO input
Test 27
positron scattering from CH4 using Gaussian 03 output, A1, static+BN polarization
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 28
positron scattering from C2H2 using Gaussian 03 output, A1, static+DPM (from T. Gibson) polarization
Input Data Standard output Gaussian 03 output
Test 29
N2, using molden output,(3-sigma-g)^-1 photoionization calculation, resonance search
Input Data Standard output molden output MOLPRO input
Test 30
N2, using molden output,(3-sigma-g)^-1 resonance calculation with CalcInt
Input Data Standard output molden output MOLPRO input
Test 31
Ar, using g03 output,(2p)-1 photoionization calculation
Input Data Standard output Gaussian 03 output Gaussian 03 input
Test 32
Pt, electron scattering from the Pt atom
Input Data Standard output molden output