(6 May 2012) ****************************** * * * Section 3 - Input Examples * * * ****************************** The GAMESS distribution contains a number of short input examples: a) in a source code distribution, see ~/gamess/tests/standard/exam*.inp b) in a binary distribution for Apple Macintosh, see ~/gamess/tests/standard/exam*.inp c) in a binary distribution for Windows, see C:\gamess.64\tests\exam*.inp (or C:\gamess.32) Please see the summary table below to note what kinds of calculations are included. The primary usage of these input files is to introduce the basic functionality of the program. Running all of these, and noting where in the log file the key results contained in comments in the input files appear should introduce the basics to a new user. After that, explore the more exotic keywords in the previous chapter, for the number of examples in the test packet is deliberately kept small, and each run is relatively simple. Secondarily, running these tests serves as a simplistic verification of the program's correct installation. In source code distributions, only, there is a script to check the numerical results, see ~/gamess/tests/standard/checktst to automatically check all results. Binary distributions can do this by hand, since the expected results are contained in the input files. Note that to keep the tests small, the memory and CPU time required is trivially small. This means that problems that might occur in larger runs won't be detected, and that these tests are entirely inappropriate for parallel execution. The examples are: Example Description ------- ----------- 1 CH2 RHF geometry optimization 2 CH2 UHF + gradient 3 CH2 ROHF + gradient 4 CH2 GVB + gradient 5 CH2 RHF + CI gradient 6 CH2 MCSCF geometry optimization 7 HPO RHF + gradient 8 H2O RHF + MP2 gradient 9 H2O MCSCF + MCQDPT energy correction 10 H2O RHF + hessian (vibrational analysis) 11 HCN RHF Intrinsic Reaction Coordinate 12 HCCH closed shell DFT geometry opt. 13 H2O RHF properties 14 H2O CI transition moment 15 C2- GVB/ROHF on 2-pi-u state 16 Si GVB/ROHF on 3-P state 17 CH2 GVB/ROHF + hessian 18 P2 RHF + hessian, effective core pot. 19 NH spin-orbit coupling 20 I- exponent TRUDGE optimization 21 CH+H2 open shell TCSCF hessian 22 H3CN UHF + UMP2 gradient 23 SiH3- PM3 geometry optimization 24 H2O SCRF test case 25 ? internal coordinate example 26 H3PO localized orbital test 27 NH3 Dynamic Reaction Coordinate (ie, AIMD) 28 H2O-NH3 Morokuma/Kitaura energy decomposition 29 FNH2OH simple potential surface scan 30 HCONH2(H2O)3 effective fragment potential solvation 31 CH3OH PCM test case 32 HNO coupled cluster test 33 HCN ORMAS-MCSCF illustration 34 H2CO CIS optimization 35 As relativity via Douglas-Kroll 36 C2H4 MCSCF analytic hessian 37 (H2O)3 Fragment Molecular Orbital RHF 38 AsH3 model core potential geometry opt. 39 CH4 Raman and hyper-Raman spectra 40 CH2 minimum energy crossing point search 41 CO TDDFT excitation energy/gradient 42 CN open shell CC numerical gradient 43 CH4 heat of formation 44 (HF)6 divide-and-conquer MP2 energy 45 CH2 closed shell EOM-CCSD plus triples 46 NH2 open shell EOM-CCSD 47 Cl- ionization potential by IP-EOM3a The following will refuse to run in parallel: 5 - CI gradient is not enabled for parallel execution 23,25,27 - MOPAC is not enabled for parallel execution 32,42,45,46,47 - only RHF-based CCSD/CCSD(T) is parallel 39 - RUNTYP=TDHFX is not enabled for parallel execution