DMol


Cross-Index of Old and New Keywords

Note: Keywords used in the DMol run_name.input file are case-insensitive and may be entered in any combination of upper- and lower-case letters. These lists compare the keyword names used in releases 95.0/3.0.0 and later ("new") with those in releases 2.3.5 and earlier ("old").

old new
always in .input file:  
BASIS   Basis  
CALCULATE   Calculate1  
CHARGE   Charge  
CYCLES   Opt_Cycles  
DIPOLE   Electrostatic_Moments1  
DIRECT   Direct1  
EFIELD   Electric_Field1  
ETOL   Opt_Energy_Convergence  
FASCF   Mixing_Alpha  
FBSCF   Mixing_Beta  
FIXOC   Fixoc  
FROZEN   Frozen1  
FRQRESTART   FrqRestart  
FUNCTIONALS   Functionals1  
GEOMETRY   Geometry1  
GRID   Grid  
GRTOL   Gradient_Convergence  
HIRSH   Hirshfeld_Analysis  
ITERATIONS   SCF_Iterations  
LINMIN   eliminated  
LINTOL   eliminated  
LMAX   Lmax  
MESH   Integration_Grid1  
MINRESTART   eliminated  
MINTYP   eliminated  
NBSTEP   Number_Bad_Steps  
NDIFF   NDiff  
NONLOCAL   Nonlocal  
OCCUPATION   Occupation  
ONLYOPT   eliminated  
PARTIAL_DOS   Partial_DOS1  
PCHARGE   Point_Charges1  
PLOT   Plot1  
POPULATION   Mulliken_Analysis and Hirshfeld_Analysis  
PRINT   Print1  
PROJECT   Project1  
SCFRESTART   SCF_Restart1  
SCFTOL   SCF_Energy_Convergence  
SMEAR   Smear  
SPIN   Spin1  
SYMMETRY   Symmetry  
TOLERANCE   SCF_Energy_Convergence  
VIBDIF   Vibdif  
previously in .opt file:  
DMAX   Max_Displacement  
IOPTC   Opt_Coordinate_System1  
IPRNT   Opt_Print  
IUPDAT   Hessian_Update1  
MAXCYC   Opt_Cycles  
MAXDIIS   GDIIS1  
MODE   TS_Mode  
SYMFLAG   Opt_Use_Symmetry1  
TOLD   Displacement_Convergence  
TOLE   Opt_Energy_Convergence  
TOLG   Gradient_Convergence  
TSFLAG   Locate1  
1 Variables associated with these keywords also differ from those used in the previous DMol release.

new old
Basis   BASIS  
Calculate1   CALCULATE  
Charge   CHARGE  
Mixing_Alpha   FASCF  
Mixing_Beta   FBSCF  
Direct1   DIRECT  
Displacement_Convergence   TOLD2  
Electric_Field1   EFIELD  
Electrostatic_Moments1   DIPOLE  
Fixoc   FIXOC  
Frozen1   FROZEN  
FrqRestart   FRQRESTART  
Functionals1   FUNCTIONALS  
GDIIS1   MAXDIIS2  
Geometry1   GEOMETRY  
Gradient_Convergence   TOLG2 and
GRTOL  
Grid   GRID  
Hessian_File   new keyword  
Hessian_Update1   IUPDAT2  
Hirshfeld_Analysis   HIRSH  
Integration_Grid1   MESH  
Lmax   LMAX  
Locate1   TSFLAG2  
Max_Displacement   DMAX2  
Mulliken_Analysis   POPULATION  
NDiff   NDIFF  
Nonlocal   NONLOCAL  
Number_Bad_Steps   NBSTEP  
Occupation   OCCUPATION  
Opt_Coordinate_System1   IOPTC2  
Opt_Cycles   MAXCYC2 and
CYCLES  
Opt_Energy_Convergence   TOLE2 and
ETOL  
Opt_Print   IPRNT2  
Opt_Use_Symmetry1   SYMFLAG2  
Partial_DOS1   PARTIAL_DOS  
Plot1   PLOT  
Point_Charges1   PCHARGE  
Print1   PRINT  
Project1   PROJECT  
SCF_Density_Convergence   new keyword  
SCF_Energy_Convergence   SCFTOL and
TOLERANCE  
SCF_Iterations   ITERATIONS  
SCF_Restart1   SCFRESTART  
Smear   SMEAR  
Spin1   SPIN  
Symmetry   SYMMETRY  
TS_Mode   MODE2  
Vibdif   VIBDIF  
1 Variables associated with these keywords also differ from those used in the previous DMol release.

2 Previously in the .opt file.



Last updated September 25, 1997 at 03:18PM PDT.
Copyright © 1997, Molecular Simulations, Inc. All rights reserved.