SCM: Examples

HI: ZORA Analytic second derivatives

Sample directory: adf/e_HI_SecDer_ZORA/

The main difference of this example to the previous examples is that a ZORA Hessian is calculated in this example, through the line (in the ADF calculation only!):

RELATIVISTIC scalar ZORA

Furthermore, the suggestion to use high integration accuracy in the atomic spheres only is shown explicitly here.

Saving the ADF result file TAPE10 results in a slightly reduced amount of recomputation in SD.

$ADFBIN/adf << eor
TITLE HI scalar, ZORA,
DEFINE
 ZERO = 0.0
 R = 1.6090
 X1 = ZERO
 Y1 = ZERO
 Z1 = R
 X2 = ZERO
 Y2 = ZERO
 Z2 = ZERO
END
ATOMS
 I X2 Y2 Z2
 H X1 Y1 Z1
END
XC
 LDA Xonly
END
RELATIVISTIC scalar ZORA 
COREPOTENTIALS t12.rel &
 H 1
 I 2
END
symmetry NOSYM
FRAGMENTS
 H t21H
 I t21I
END
integration 
  accint  4.0
  accsph  6.0
end
end input
eor

In the SD program, more output on details of the calculation is printed.

$ADFBIN/sd << eor
print computation
print numintpar
print timing
integration 
  accint 4.0
  accsph 6.0
end
SD
  CALC HESSIAN GRADIENT DIPOLE
  MAX_CPKS_ITERATIONS 8
  CHECK_CPKS_FROM_ITERATION 1
  U1_ACCURACY 0.0001
END
eor