How to compile

Extract all files into the same folder (tar -xf gcp.tar). Under unix, just run make, which should compile everything and output the program (gcp) in the same folder. We support the Intel compiler ifort and the GNU compiler gfortran. Both are more or less automatically detected. If this fails, you will have to adapt the Makefile to your compiler, or compile manually.

If you encounter any problems, feel free to contact us

Changelog

Version 2.02
- [added] : parametrization for HSE-3c
Version 2.01
- [added] : new compound correction gCP-SRB for HF-3c
- [added] : new damped correction for PBEh-3c
Version 1.06
- [added] : new basis sets MINIX, DZP, def-TZVP, cc-pVDZ, aug-cc-pVDZ
- [added] : special method combinations TPSS/def2-SVP, PW6B95/def2-SVP
Version 1.05
- [added] periodic boundary conditions with energies, atom gradients, and cell gradients
- [added] basis set pob-TZVP
Version 1.04
- [BUG]: def2-SVP had wrong parameters for Li,Na,Mg,K. They have been updated.
The old parameters set is available as svp_old, eg. gcp coord -l hf/svp_old
- [added] basis sets: sv(p) (=def2-SV(P)) and svx (def2-SV(P/h,c) which means no pol.fkt on H and C)
eg: gcp coord -l "dft/sv(p)" (the " " are important)
- [added] basis set: LANL2DZ for Sc-Zn. To be used with 6-31G* on all other atoms. Keyword dft/lanl.
eg. gcp coord -l dft/lanl
Version 1.02
- [added] frozen cart. coordinates for Turbomole calculations
Version 1.01
- [BUG]: gcp energy output in kcal/mol is now correct (printout was in kJ/mol)

Download options

• tarball of the current versions of the code (V 2.02)
• Sort documentation of the program (PDF)
• Something broken? In case of technical issues contact us (Holger Kruse, email:kruse@ceitec.muni.cz or Gerit Brandenburg, email: gerit.brandenburg@thch.uni-bonn.de) and we will see how to solve your problem.
  If you find bugs or squirks of any sort I would be happy if you let me know! In these cases I kindly request input and output file for verification and testing.