Example: TD-CDFT for hydrogen chain (OldResponse)

Download H_chain.run

The input for a one-dimensional system is no different from that for a three-dimensional system. Besides the number of frequencies, and the beginning and end frequency of the frequency range, the OLDRESPONSE key block should contain stricter than default convergence criteria (cnvi and cnvj) for the fit coefficients describing the density change.

$ADFBIN/band << eor
DefaultsConvention pre2014

Title H2-chain

ACCURACY 5
KSPACE 3

DEPENDENCY BASIS 1e-10

OLDRESPONSE
   nfreq  10
   strtfr 0.0
   endfr  0.408171
   cnvi   1d-5
   cnvj   1d-5
END

DEFINE
   HX = 4.5
END

LATTICE
   HX
END

ATOMS
   H    1.0  0.001 0.0
   H   -1.0 -0.001 0.0
END

END INPUT
eor

The output for this calculation will give rise to a table like the following one:

=================================================================
==         Frequency         ===       Polarizability(xx)      ==
==     a.u.   ==      e.V.   ===        Re    ==        Im     ==
=================================================================
   0.166667E-02   0.453512E-01    127.119        0.00000
   0.333333E-02   0.907023E-01    127.201        0.00000
   0.500000E-02   0.136054        127.338        0.00000
   0.666667E-02   0.181405        127.530        0.00000
   0.833333E-02   0.226756        127.778        0.00000
   0.100000E-01   0.272107        128.083        0.00000
   0.116667E-01   0.317458        128.446        0.00000
   0.133333E-01   0.362809        128.868        0.00000
   0.150000E-01   0.408161        129.351        0.00000
=================================================================
==         Frequency         ===            Chi_JJ (xx)        ==
==     a.u.   ==      e.V.   ===        Re    ==        Im     ==
=================================================================
    0.00000        0.00000       -2.74118        0.00000
   0.166667E-02   0.453512E-01   -2.74153        0.00000
   0.333333E-02   0.907023E-01   -2.74259        0.00000
   0.500000E-02   0.136054       -2.74436        0.00000
   0.666667E-02   0.181405       -2.74685        0.00000
   0.833333E-02   0.226756       -2.75005        0.00000
   0.100000E-01   0.272107       -2.75399        0.00000
   0.116667E-01   0.317458       -2.75866        0.00000
   0.133333E-01   0.362809       -2.76409        0.00000
   0.150000E-01   0.408161       -2.77028        0.00000
=================================================================