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Revision 6 as of 2014-09-25 14:32:34

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resp

Contents

  1. resp
    1. Keywords for general information
      1. IPRT
      2. NPRT
      3. CHCK
      4. CTHRD
      5. METHOD
      6. NFILES
    2. Keyword for geometric derivatives
      1. GEOM: NORDER
    3. Keywords for linear response calculations
      1. LINE
    4. REDUCED
      1. POLA: AOPER, BOPER, BFREQ
      2. QUAD
      3. HYPE: AOPER, BOPER, BFREQ, COPER, CFREQ
      4. FNAC
      5. SINGLE:STATES
      6. DOUBLE: PAIRS
      7. NORESP
    5. FDIF
      1. STEP
      2. BOHR
    6. IGNORE
    7. Quick guides by examples
      1. Example: first-order NAC

Response properties based on DFT/HF theory.

Keywords for general information

IPRT

Print level, >1 gives more information, >2 give more information about integral evaluations.

NPRT

CHCK

Check the interface with several external packages.

CTHRD

== Keyworks for processing excited-state information ===

METHOD

=1, ground state gradients; =2, excited-state calculations which will load TD-DFT output.

NFILES

Linked with istore value in TD-DFT input for loading output.

Keyword for geometric derivatives

GEOM: NORDER

GEOM enables geometric derivatives, NORDER=1, gradient and fo-NACMEs; =2, hessian (not implemented yet.)

Keywords for linear response calculations

LINE

Enable linear response

REDUCED

POLA: AOPER, BOPER, BFREQ

QUAD

HYPE: AOPER, BOPER, BFREQ, COPER, CFREQ

FNAC

SINGLE:STATES

DOUBLE: PAIRS

NORESP

FDIF

STEP

BOHR

IGNORE

Quick guides by examples

The following examples give the minimal inputs for starting response calculations:

Example: first-order NAC

$COMPASS
Title
 nh3
Basis
 sto-3g
Geometry
 C                  0.00000000   -1.20809142   -1.14173975
 C                  0.00000000   -1.20797607    0.25342015
 C                  0.00000000    0.00000000    0.95085852
 C                 -0.00000000    1.20797607    0.25342015
 C                 -0.00000000    1.20809142   -1.14173975
 C                  0.00000000    0.00000000   -1.83922155
 H                  0.00000000   -2.16045397   -1.69142002
 H                  0.00000000   -2.16044427    0.80300713
 H                 -0.00000000    2.16044427    0.80300713
 H                 -0.00000000    2.16045397   -1.69142002
 H                  0.00000000    0.00000000   -2.93882555
 F                  0.00000000    0.00000000    2.30085848
End geometry
skeleton
group
c(1)
nosym
$END

$xuanyuan
direct
schwarz
$end

$scf
RHF
charge
0
spin
1
THRESHCONV
1.d-10 1.d-8
OPTSCR
1
iaufbau
0
$end

$tddft
imethod
1
isf
0
iexit
2
itda
1
idiag
1
istore
1
crit_e
1.d-10
crit_vec
1.d-8
lefteig
AOKXC
DirectGrid
$end

$resp
iprt
1
QUAD
FNAC
single
states
1
1 1 2
double
pairs
1
1 1 1 1 1 2
norder
1
method
2
nfiles
1
FDIF
step
0.001
ignore
1
noresp
$end

To use finite-difference, a script fdiff.py should be used as 

./fbdiff.py run.sh input.inp > log

After the calculation is done, an output file input.out will present in the current directory. The log file saves the information during the calculations.

Note: If FDIF is omitted, the analytic calculation will be carried out by simply using the run.sh script.