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

$$_2 _2$$ 2 Primitive coordinates

$$_2 _2$$ 3 Cartesian dummy atom

4 Add dummy atom to Z-Matrix HCN

$$_2 _2$$ 5 Coordinate substitution RRA

$$_2 _2$$ 6 Redundant optimization with RRA

$$_2 _2$$ 7 Coordinate substitution RAA

$$_2 _2$$ 8 Redundant optimization with RAA

$$_6 _2$$ 9 Generation of Z-Matrix

$$_6 _6$$ 10 Symmetry adapted input

$$_8 _8$$ 11 Symmetry analyzer

14 Mixed input CO@MgO

16 Basis set substitution HCN

$$_2$$ 17 User defined basis set

$$_{12} _{12} ^{2-}$$ 18 Charged molecule

$$_2$$ 19 Exchange of molecular orbitals

$$_2 ^{2+}$$ 20 Projection of molecular orbitals

$$_3$$ 21 Fractional occupation

$$_5 _5 _2$$ 27 Spherical (5d) orbitals

$$_5 _5 _2$$ 28 Cartesian (6d) orbitals

$$_{24} _{50}$$ 29 CONVENTIONAL ERI calculation

$$_{24} _{50}$$ 30 DIRECT ERI calculation

$$_{24} _{50}$$ 31 MULTIPOLE ERI calculation

$$_6$$ 34 OMA mixing

$$_2 _5 _5 _2$$ 35 Dynamical level SHIFT

$$_3 _3$$ 75 GRID/DIRECT/PRINT calculation

$$_6 _5 _3$$ 77 GRID/DIRECT/VWN calculation

78 EMBEDDING calculation NaCl@324

$$_4$$ 80 Semilocal ECP integral derivatives

81 ECP, BASIS and AUXIS pointers AuH

$$_4$$ 82 ECP frequency analysis

$$_5$$ 83 Numerical integration of local ECP integrals

$$_2$$ 85 MCP gradients

$$_{24} _{50}$$ 86 FREEZE CORE with MULTIPOLE ERIS

$$_2$$ 94 Linear dependencies in basis set

$$_2$$ 95 Full population analysis

96 OLYP/BASIS exchange-correlation NiH

97 OLYP/AUXIS exchange-correlation NiH

$$_2$$ 98 Linear basis set dependencies

$$_3 _2 _3 _2$$ 100 Optimization with empirical dispersion term

103 Numerical polarizabilities with AUXIS CO

$$_2$$ 117 VERBOSE molecular dynamics

$$_2$$ 121 Generate MD trajectory

150 Unrelaxed potential energy surface scan HCN

151 Adiabatic potential energy surface scan HCN

$$\pi \sigma \pi _6 _6$$ 161

$$_2$$ 165 Analytical dynamical polarizability

242 Saddle interpolation HCN

243 Hierarchical TS search HCN

$$_4$$ 257 Chemical shifts of all centers; standard output

$$_s _3$$ 258

$$_2$$ 259 Chemical shifts of selected centers; tensor output

$$_2$$ 270 Polarizability with analytic VWN kernel

$$_2$$ 271 Polarizability with numerical VWN kernel

$$_2$$ 272 Polarizability with finite field (VWN)

$$_3$$ 283 Bader analysis with non-nuclear attractors

$$_2 _2$$ 284 Bader analysis with very close CPs

$$_4 _8$$ 285 Bader analysis with full output

$$_5$$ 291 Bondpath generation with non-nuclear attractors

$$_2$$ 293 Dynamic closed shell VWN polarizability

331 Forward IRC with calculated Hessian HCN <-> CNH

$$_2$$ 443 BOMD with Nose-Hoover chain Thermostat

$$_2$$ 455 Second row 1s XRAY calculation

$$_2 _2$$ 464 Fukui reactivity analysis with Loewdin

$$_3 _2$$ 488 GGA Magnetizability with BASIS/GRID DIRECT

$$_2$$ 507 XAS S1s alpha with S and O augmentation

$$_2$$ 514 XES calculation with one MO

$$_4$$ 522 Optimization and vibrational thermo corrections

$$_{10}$$ 536 Alignment with 5 pattern and enantiomers

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

$$_2 _4$$ 680 MM Cartesian optimization, freq and thermo

$$_2$$ 703 QM/MM Cartesian opt. with QM vdW

$$_2 _4$$ 714 QM/MM Internal Z-Matrix optimization

$$_2 _4$$ 720 QM/MM opt. of mixed input with Cart. const.

$$_2$$ 806 Nuclear spin-rotation constants

$$_3 _5 _{11}$$ 826 Foster-Boys MO localization

$$_4$$ 834 FOCK/OPT+FREQ/ERIS DIRECT/GEN-A2*

$$_6 _2$$ 849 Fock optimization with generated Z-Matrix

$$_3 _3$$ 853 M06 optimization

$$_4$$ 861 PBE0/OPT+FREQ+ALPHA/GEN-A2*

$$_2$$ 874 B3LYP XAS transition state for O1s alpha