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IPRT METHOD |
=== 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. |
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NPRT |
resp
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 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
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.