This code can be used as an interface to NWChem. It can be used to perform real-time dynamics using INDO/S Hamiltonian. For sample input see the "test" folder.
To set up the code-
(i) Move "semiemp" folder to "nwchem/src/".
(ii) Copy task.F, task_input.F, task_energy, task_gradient.F files from "nwchem/src/semiemp/setup" folder to "nwchem/src/task/" folder.
(iii) Copy input_parse.F file from "nwchem/src/semiemp/setup" folder to "nwchem/src/input/" folder.
(iv) Copy make_nwchem_config from "nwchem/src/semiemp/setup" folder to "nwchem/src/config" folder.
(v) Copy util_module_avail.F from "nwchem/src/semiemp/setup" folder to "nwchem/src/util" folder.
(vi) Compile nwchem. (It might be necessary to run "make realclean" before compiling the code.
Please cite our original publications when you use Semiemp-
Soumen Ghosh, Jason C. Asher, Laura Gagliardi, Christopher J. Cramer, Niranjan Govind. A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics. J. Chem. Phys. 2019, 150, 104103 .
Soumen Ghosh, Amity Andersen, Laura Gagliardi, Christopher J. Cramer and Niranjan Govind. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. J. Chem. Theory Comput. 2017, 13, 4410−4420.
Upcoming features-
(1) CIS,
(2) RPA,
(3) CISD
If you have any questions or suggestions, please contact me at chemsghosh(at)gmail.com.