| 62 |
=========================================================================== |
=========================================================================== |
| 63 |
|
|
| 64 |
====================INSTALLATION INSTRUCTIONS============================== |
====================INSTALLATION INSTRUCTIONS============================== |
| 65 |
Before installing tsscds, be aware that the program makes use of the following |
The following packages are needed by tsscds: |
|
packages that need to be installed in your linux distribution: |
|
| 66 |
|
|
| 67 |
Environment Modules |
bc, environment-modules, gawk, gcc, gfortran, parallel, python-numpy, python-scipy, sqlite3, zenity |
|
G09* |
|
|
GNU parallel |
|
|
Python2 (with Numpy and Scipy libraries) |
|
|
SQLite3 |
|
|
Zenity3 |
|
| 68 |
|
|
| 69 |
*If you do not have G09, you will not be able to use the scripts for the high-level |
You can install the missing ones manually, or try the script install-required-packages-distro.sh (distro=ubuntu-16.4lts or centos7), which will do the work for you. |
| 70 |
calculations, but you still will be able to use the low-level ones. |
|
| 71 |
|
Besides, to analyze the results it is very convenient to install gnuplot and molden. |
| 72 |
|
|
| 73 |
|
Finally, the program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with tsscds to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example: |
| 74 |
|
|
| 75 |
|
g09<inputfile>outputfile |
| 76 |
|
|
| 77 |
Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and |
Once the above packages are installed, go to the tsscds-SOURCE-2018 folder and |
| 78 |
install the package |
install the package |
Parent Directory
Revision Log
Patch