Test Set for deMon2k Installation

A test set is provided with the distribution for the validation of a deMon2k installation. These tests are located in the directory $CREX_ROOT/deMon/tests. For each test, a subdirectory with the name test<No>.d exists. Here <No> refers to the number (index) of the test. Each subdirectory contains an input file (test<No>.inp) as well as a MOLDEN file (TEST<No>.mol), a new input file (TEST<No>.new), and an output file that was obtained by a deMon2k run of the original input. Within the usual accuracy limits (variation among machines and compilers), these output files should be reproduced by any deMon2k installation. The following table lists the tests with a short description of the test type and the input molecule used for the test. This information is also available in updated form in the README file of the tests directory. Please, in communications regarding bugs, always refer to the test number given below and append input and output files of your run.

No. Test type Input molecule

1 Input syntax H2O
2 Primitive coordinates C$_2$H$_2$
3 Cartesian dummy atom C$_2$H$_2$
4 Add dummy atom to Z-Matrix HCN
5 Coordinate substitution RRA H$_2$O$_2$
6 Redundant optimization with RRA H$_2$O$_2$
7 Coordinate substitution RAA H$_2$O$_2$
8 Redundant optimization with RAA H$_2$O$_2$
9 Generation of Z-Matrix C$_6$H$_2$
10 Symmetry adapted input C$_6$H$_6$
11 Symmetry analyzer C$_8$H$_8$ (Cubane)
14 Mixed input CO@MgO
16 Basis set substitution HCN
17 User defined basis set O$_2$
18 Charged molecule [B$_{12}$H$_{12}$]$^{2-}$
19 Exchange of molecular orbitals N$_2$
20 Projection of molecular orbitals [Cu(H$_2$O)]$^{2+}$
21 Fractional occupation Cu$_3$
27 Spherical (5d) orbitals Fe(C$_5$H$_5$)$_2$
28 Cartesian (6d) orbitals Fe(C$_5$H$_5$)$_2$
29 CONVENTIONAL ERI calculation C$_{24}$H$_{50}$
30 DIRECT ERI calculation C$_{24}$H$_{50}$
31 MULTIPOLE ERI calculation C$_{24}$H$_{50}$
34 OMA mixing CrF$_6$
35 Dynamical level SHIFT Cr$_2$P$_5$(CpMe$_5$)$_2$
75 GRID/DIRECT/PRINT calculation CH$_3$COCH$_3$
77 GRID/DIRECT/VWN calculation C$_6$H$_5$NHCOCH$_3$
78 EMBEDDING calculation NaCl@324
80 Semilocal ECP integral derivatives Au$_4$
81 ECP, BASIS and AUXIS pointers AuH
82 ECP frequency analysis Au$_4$
83 Numerical integration of local ECP integrals Fe(CO)$_5$
85 MCP gradients Cu$_2$
86 FREEZE CORE with MULTIPOLE ERIS C$_{24}$H$_{50}$
94 Linear dependencies in basis set H$_2$O
95 Full population analysis H$_2$O
96 OLYP/BASIS exchange-correlation NiH
97 OLYP/AUXIS exchange-correlation NiH
98 Linear basis set dependencies H$_2$O
100 Optimization with empirical dispersion term (CH$_3$-CH$_2$-CH$_3$)$_2$
103 Numerical polarizabilities with AUXIS CO
117 VERBOSE molecular dynamics Na$_2$
121 Generate MD trajectory Na$_2$
150 Unrelaxed potential energy surface scan HCN
151 Adiabatic potential energy surface scan HCN
161 $\pi$ localization with $\sigma$-$\pi$ energy separation C$_6$H$_6$
165 Analytical dynamical polarizability NH$_2$
242 Saddle interpolation HCN
243 Hierarchical TS search HCN
257 Chemical shifts of all centers; standard output CH$_4$
258 Chemical shifts with tensor output in C$_s$ symmetry NH$_3$
259 Chemical shifts of selected centers; tensor output H$_2$O
270 Polarizability with analytic VWN kernel H$_2$O
271 Polarizability with numerical VWN kernel H$_2$O
272 Polarizability with finite field (VWN) H$_2$O
283 Bader analysis with non-nuclear attractors NH$_3$
284 Bader analysis with very close CPs C$_2$H$_2$
285 Bader analysis with full output C$_4$H$_8$
291 Bondpath generation with non-nuclear attractors Li$_5$
293 Dynamic closed shell VWN polarizability H$_2$O
331 Forward IRC with calculated Hessian HCN <-> CNH
443 BOMD with Nose-Hoover chain Thermostat H$_2$O
455 Second row 1s XRAY calculation H$_2$S
464 Fukui reactivity analysis with Loewdin C$_2$H$_2$
488 GGA Magnetizability with BASIS/GRID DIRECT CH$_3$NH$_2$
507 XAS S1s alpha with S and O augmentation SO$_2$
514 XES calculation with one MO H$_2$O
522 Optimization and vibrational thermo corrections CH$_4$
536 Alignment with 5 pattern and enantiomers Na$_{10}$
548 Iterative Hirshfeld population analysis LiH
609 CHARMM QM/MM step of RNA fragment RNA
612 BOMD group constraints Glycerol/Water
648 Average bond length analysis of BOMD trajectory Glycerol
680 MM Cartesian optimization, freq and thermo (H$_2$O)$_4$
703 QM/MM Cartesian opt. with QM vdW Glycin@H$_2$O
714 QM/MM Internal Z-Matrix optimization (H$_2$O)$_4$
720 QM/MM opt. of mixed input with Cart. const. (H$_2$O)$_4$
806 Nuclear spin-rotation constants SO$_2$
826 Foster-Boys MO localization 3-CH$_3$-C$_5$H$_{11}$
849 Fock optimization with generated Z-Matrix C$_6$H$_2$
853 M06 optimization CH$_3$COCH$_3$
874 B3LYP XAS transition state for O1s alpha H$_2$O