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 (eg .g03 or .molden2012), and the job used
to run the quantum chemistry code (eg .g03.inp or .molpro.inp) Note that there are a changes
in the format of the molden files produced by Molpro depending on the version.
- Test 01
- CH4 using Gaussian 03 output, A1, static exchange+model polarization
(se+mp)
Input Data
Standard output
Molden file from Molpro 2015
Molpro 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 2012
Molpro input
- Test 04
- SiH4, Gaussian 03 output, several energies, T-matrix form
Input Data
Standard output
Gaussian 09 output
Gaussian 09 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 from Molpro 2012
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 from Molpro 2012
Molpro input
- Test 08
- F2-, using molden output, static-exchange photo detachment
Input Data
Standard output
Molden output from Molpro 2012
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 from Molpro 2012
Molpro input
- Test 11
- N2, using molden output,(3-sigma-g)^-1 e-ion scattering calculation
Input Data
Standard output
Molden output from Molpro 2012
Molpro input
- Test 12
- N2, using Gaussian 03 output,(3-sigma-g)^-1 photoionization calculation
for comparison with test20 in mccin using OpenMolcas
Input Data
Standard output
OpenMolcas molden file
OpenMolcas 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 from Molpro 2012
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
Molden output from Molpro 2012
Molpro 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 from Molpro 2012
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 from Molpro 2012
Molpro input
- Test 30
- N2, using molden output,(3-sigma-g)^-1 resonance calculation with CalcInt
Input Data
Standard output
Molden output from Molpro 2012
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 from Molpro 2012
Molpro input
- Test 33
- BF3 vibrational averaging using VibAveN
Input Data
Standard output
- Test 34
- CH4 (1s)-1 compute rotation state specific dipole matrix elements needed for computing
RFPADs and AA_RFPADs with rotation before fragmentation
Input Data
Standard output
Dipole matrix elements used as input
Gaussian 09 output used to get geometry
- Test 35
- CN-, electron scattering from negative ion using Molden output
Input Data
Standard output
Molden output from Molpro 2012
Molpro input
- Test 36
- CH4 using GAMESS output, using a large aug-cc-pVQZ basis set, photoionization
Input Data
Standard output
GAMESS output
GAMESS input
- Test 37
- SF6, using C4v symmetry using the FixCharge data record, Gaussian 03 output, A1G, se+mp
Input Data
Standard output
Gaussian 03 output
Gaussian 03 input
- Test 38
- N2, using Gaussian 03 output,(3-sigma-g)^-1 photoionization time delay calculation
for comparison with test28 in mccin
Input Data
Standard output
Gaussian 03 output
Gaussian 03 input