- Description
- Options
- Examples
Description
testrt is a utility which takes a standard Gaussian route as input and produces the equivalent non-standard route. The route is usually specified on the command line (enclosed in quotation marks):
$ testrt "# rhf/sto-3g"
If it is not included on the command line, testrt will prompt for the route to be tested.
If the specified route is valid, testrt will print out the non-standard route corresponding to it. If syntax errors are present, then error messages will be displayed. Thus, testrt can be used to verify the syntactic correctness of route sections even by users who understanding nothing of non-standard routes.
Example
Here are some example runs of testrt:
| $ testrt "# ccsd(modredun)/6-31G* scf=driect" | |
| ———————————– | |
| # ccsd(modredun)/6-31G* scf=driect | |
| ———————————– | |
| QPErr —- A syntax error was detected in the input line. | |
| # ccsd(modredundant) | ModRedundant is a valid option, but not for CCSD. |
| ' | |
| $ testrt "mp4 nmr" | NMR is not available for MP4. |
| ——- | |
| mp4 nmr | |
| ——- | |
| NMR only for HF, DFT, and MP2. | |
| $ testrt | |
| Please type in the route specification, terminated with a blank line: | |
| # HF/6-31G(d) Opt=QST2 | |
| End of testrt input. | |
| ———————- | |
| # HF/6-31G(d) Opt=QST2 | |
| ———————- | |
| 1/5=1,18=20,27=202,38=1/1,3; | |
| 2/9=110,12=2,17=6,18=5,40=1/2; | |
| … |
As the first example indicates, only the first error within the route section is flagged. The second example illustrates the error message from an invalid combination of keywords. The final example shows the output from a successful route test.
Note that testrt cannot detect keyword usage errors; it checks only the syntax of the given route section. Thus, it will not warn you that including the MP2 keyword twice within the route section will have unexpected results (running an MP4 job).
testrt's output can be redirected to a file by standard UNIX output redirection:
$ testrt "# rhf/sto-3g" >output-file
Last updated on: 23 August 2019.