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!
To compile cefine from source install Intel Parallel Studio 17 or later.
>ifort -o cefine cefine.f90Providing 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/$USER/.cefinerc
cml-input: cefine -func pw6b95 -bas def2-QZVP -d3 -ri -grid m5 -scfconv 7
* RI-DFT(m5)-pw6b95/def2-QZVP *
define ended normally
#atoms= 24
Number of MOs= 51, Electrons= 102.00, Symmetry: c1
HOMO/LUMO-SEPARATION : 0.153126The total charge can be provided by the argument -chrg or by writing the charge
into the file .CHRG. The number of unpaired electrons can be provided by the
argument -uhf or by writing the number to the file .UHF. Both files, if
available, are read automatically when calling cefine.
Infomation on all flags is provided by:
> cefine -h
cml-input: cefine -h
options:
-hf (def: RI-DFT/TPSS)
-func <string>
-bas <string>
-grid <string>
-radsize <integer>
-mp2 (do RI-MP2)
-scs (do RI-SCS-MP2)
-sos (do RI-SOS-MP2)
-lsos /-lap (do RI-Laplace-SOS-MP2)
-cc (do RI-CCSD(T))
-d3 ($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 TMcefine 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.
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.