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| CHCK GEOM LINE QUAD FNAC POLA HYPE FDIF AOPER BOPER COPER BFREQ CFREQ REDUCED NORESP IGNORE SINGLE STATES DOUBLE PAIRS STEP BOHR NORDER CTHRD IPROPS NFILES |
=== CHCK === Check the interface with several external packages. === NFILES === === GEOM: NORDER === GEOM enables geometric derivatives, NORDER=1, gradient and fo-NACMEs; =2, hessian (not implemented yet.) === LINE === === POLA: AOPER, BOPER, BFREQ === === QUAD === === HYPE: AOPER, BOPER, BFREQ, COPER, CFREQ === === FNAC === === SINGLE:STATES === === DOUBLE: PAIRS === === NORESP === == FDIF == === STEP === === BOHR === == REDUCED == == IGNORE == === CTHRD === |
resp
Contents
Response properties based on DFT/HF theory.
Keywords
IPRT
Print level, >1 gives more information, >2 give more information about integral evaluations.
NPRT
METHOD
=1, ground state gradients; =2, excited-state calculations which will load TD-DFT output.
CHCK
Check the interface with several external packages.
NFILES
GEOM: NORDER
GEOM enables geometric derivatives, NORDER=1, gradient and fo-NACMEs; =2, hessian (not implemented yet.)
LINE
POLA: AOPER, BOPER, BFREQ
QUAD
HYPE: AOPER, BOPER, BFREQ, COPER, CFREQ
FNAC
SINGLE:STATES
DOUBLE: PAIRS
NORESP
FDIF
STEP
BOHR
REDUCED
IGNORE
CTHRD
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.