(6 May 2012)
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* Section 3 - Input Examples *
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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
48 chignolin a protein with DFTB/PCM
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
48 - DFTB cannot use multiple cores for most runs, run sequentially.