Geometry

• Roto-translational symmetry
  In the case of polymers it can treat helical structures (translation followed by a rotation around the periodic axis). See keyword HELIX (See CRYSTAL09 User's Manual) and examples therein.
  CRYSTAL06 allowed commensurate rotations only, by adopting a suitably large unit cell.
• Nanotubes
  A special input option allows generation of 1D structures (nanotubes) from 2D one. See keyword NANOTUBE (See CRYSTAL09 User's Manual).

Geometry optimization

• Default choice modified: TRUSTRADIUS scheme active.
  Use keyword NOTRUSTR in OPTGEOM input block (See CRYSTAL09 User's Manual) to run geometry optimization with CRYSTAL06 default.

Frequencies calculation

• default value for SCF convergence on total energy is 10^-9
• default choice for numerical integration grid (DFT Hamiltonian): XLGRID
• default choice to compute IR intensities: Berry phase approach. To compute IR intensities with CRYSTAL09 as with CRYSTAL06 insert keyword INTLOC in FREQCALC input block.

Basis set

• f orbitals
  - f orbitals (local functions basis set) with non-zero occupancy allowed. This new feature allows study of systems with Lanthanides.
  d and f orbitals occupation guess
  - FDOCCUP (See CRYSTAL09 User's Manual) defines the occupation of specific f or d orbitals in a given shell in the SCF initial guess, according to the local atomic symmetry in the crystal lattice.
• Effective core pseudo potentials
  Projector operators up to angular quantum number l = 4 are allowed. Input deck has been changed

Test cases

             CRYSTAL06         CRYSTAL09          diff
TEST 0    -110.7649354541    -110.7649354541    0.00E+00
TEST 1     -39.7267242374     -39.7267242374    0.00E+00
TEST 2    -223.7874756819    -223.7874756819    0.00E+00
TEST 3    -893.8746580004    -893.8746580004    0.00E+00
TEST 4   -1400.1776585535   -1400.1776585535    0.00E+00
TEST 5     -74.8333583570     -74.8333583570    1.01E-12
TEST 6     -58.4208255980     -58.4208255980    1.00E-12
TEST 7   -2800.7355953744   -2800.7355953744    0.00E+00
TEST 8    -571.3207540595    -571.3207540595    3.00E-11
TEST 9     -29.2566111179     -29.2566111179    0.00E+00
TEST10    -577.8265583253    -577.8265583271   -1.86E-09
TEST11    -274.6641530559    -274.6641530559   -3.00E-11
TEST12    -447.6810664796    -447.6810664796   -6.00E-11
TEST13     -23.9856901143     -23.9856901143    0.00E+00
TEST14    -159.6970601598    -159.6970601598    0.00E+00
TEST15   -5229.8366027793   -5229.8366027783    1.00E-09
TEST16   -2995.2869386583   -2995.2869386582    1.00E-10
TEST17   -2674.3752958019   -2674.3752958111   -9.20E-09
TEST18    -679.2766564082    -679.2766564082    0.00E+00
TEST19    -223.8070777853    -223.8070777853    0.00E+00
TEST20     -89.9552981103     -89.9552981101    1.79E-10
TEST21    -447.5749511978    -447.5749511978    0.00E+00
TEST22    -460.7186326563    -460.7186326563   -3.00E-11
TEST23      -8.0613160317      -8.0613160317    0.00E+00
TEST24   -1400.1776188146   -1400.1776188146    0.00E+00
TEST25     -74.8442039913     -74.8442039913   -9.95E-13
TEST26     -58.4208255860     -58.4208255860    0.00E+00
TEST27   -2800.7355409839   -2800.7355409839    0.00E+00
TEST28      -8.0115274157      -8.0115274157   -9.95E-14
TEST29   -2047.6430862971   -2047.6430862970    9.98E-11
TEST30    -109.0441458665    -109.0441458665    0.00E+00
TEST31   -4095.2867581787   -4095.2867581681    1.06E-08
TEST32     -92.1408103960     -92.1408103960    0.00E+00
TEST33     -92.1416129818     -92.1416129818    0.00E+00
TEST34   -1117.5230436113   -1117.5230436113    0.00E+00
TEST35    -936.5017511475    -936.5017511475    3.00E-11
TEST36    -112.5648952230    -112.5648952230    1.00E-11
TEST37   -3028.3682392877   -3028.3682392877    0.00E+00
TEST38   -2279.1395902376   -2279.1395902366    1.00E-09