cefine

This is the official repository of the cefine program developed by the Grimme group in Bonn.

cefine is a commandline wrapper around the TURBOMOLE define program. The program is distributed as is!

Installing

To compile cefine from source install Intel Parallel Studio 17 or later.

>ifort -o cefine cefine.f90

Usage

Providing a clean folder with a tmole coord file, setting up a PW6B95-D3/def2-QZVP calculation can be done by calling:

> cefine -func pw6b95 -bas def2-QZVP -d3 -ri -grid m5 -scfconv 7

 Command line define V2.2, SG,HK 2006-18  August 2018 (-h for help) 
 /home/$USER/.cefinerc                                                          
  
cml-input: cefine -func pw6b95 -bas def2-QZVP -d3 -ri -grid m5 -scfconv 7           
 * RI-DFT(m5)-pw6b95/def2-QZVP * 
 define ended normally 
#atoms= 24
Number of MOs=     51, Electrons=    102.00, Symmetry: c1   
 HOMO/LUMO-SEPARATION :  0.153126

The total charge can be provided by the argument -chrg or by writing the charge into the file .CHRG. The number of unpaired electrons can be provided by the argument -uhf or by writing the number to the file .UHF. Both files, if available, are read automatically when calling cefine.

Infomation on all flags is provided by:

> cefine -h
cml-input: cefine -h                    
 options:
    -hf (def: RI-DFT/TPSS)
    -func <string>
    -bas  <string>
    -grid <string>
    -radsize <integer>
    -mp2  (do RI-MP2)
    -scs  (do RI-SCS-MP2)
    -sos  (do RI-SOS-MP2)
    -lsos /-lap  (do RI-Laplace-SOS-MP2)
    -cc  (do RI-CCSD(T))
    -d3   ($disp3 -bj)
    -d3atm ($disp3 -bj -abc)
    -zero (D3 zero damping)
    -d4   ($disp4)
    -donl   ($donl, induces c1 sym)
    -ref  (reference SP)
    -vdw (DFT-D2)
    -quick  (PWLDA/SVP grid 1, no ired)
    -chrg <integer>
    -angst (read coords in Angstroem)
    -uhf <integer> (integer=# Na-Nb)
    -sym <string> (def: desy 0.03)
    -scfconv <integer>
    -abel (adjust for Abelian subgroups->e.g. pmp2)
    -noopt (def: ired optimization)
    -opt (switch on opt e.g. for MP2)
    -novdw (switch it off for B97-D due to EDA)
    -nori
    -ri
    -nofc (all e-corr. for MP2)
    -rijk (RI for HF/hybrids)
    -rijcosx (seminum. exchange w/ COS alg. for hybrids)
    -or (set flags for OR, escf)
    -ex (set flags UV/CD, escf)
    -fold (take forceapprox from previous run)
    -mold (take mos from previous run)
    -trold (takes hessian from previous run, activates TS)
    -trunc (truncated RIJK)
    -fon (Fermi smearing options switched on)
    -pol (set flags C6 computation, escf)
    -cp1 (counterpoise computation, frag1, calls splitmol)
    -cp2 (counterpoise computation, frag2, calls splitmol)
    -ts  (statpt TS search settings)
    -r12 (R12/F12 options for ricc2)
    -dftmrci (sets cbas, bhlyp etc)
    -cosmo <real> (COSMO with dk=real)
    -echo (write important parts of control)
    -keep (debuging)
    -co <coord_file>  (def: coord)
    -cox <xyz_file>  (writes "coord" file)
    -lib <integer> (use own basis set lib) 
     ($HOME/.definerc, basis=PATH)
    -auxlib <PATH>  (own jbas/cbas basis lib)
    -diff (add spd/sp diffuse functions)
    -test (do not call define)
    -nodiff (turns off diff density feature of TM)
    -gf  (remove g/f on H-Rn in def2-QZVP only)
    -fpol  (remove f on B-Rn in def2-TZVPD only)
 needs: <coord> file in TM format
 optional files    : <.SYM> with Schoenflies symbol
 (in <coord> dir)    <.UHF> integer number Na-Nb
                     <.CHRG> integer (charge)
 possible options in .cefinerc:
 func    STRING
 bas     STRING
 grid    STRING
 desythr REAL
 scfconv INTEGER
 ricore  INTEGER
 twoint  INTEGER
 maxcor  INTEGER
 rpacor  INTEGER
 fp REAL
 vdw     on   #  sets DFT-D2(BJ) 
 echo    on   #  more printing
 marij        #sets $marij 
 no-rij       #no RIJ for hybrids, if functional is known
 nodiff       #turns off diff density feature of TM

License

cefine is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

cefine is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.

Bugs

The code is distributed as is! You can report bugs by opening an issue, providing example of in- and output, and we will choose if we can follow up on it.