5499
Comment:
|
5420
|
Deletions are marked like this. | Additions are marked like this. |
Line 10: | Line 10: |
Line 12: | Line 11: |
Line 14: | Line 12: |
Line 18: | Line 15: |
Line 20: | Line 16: |
Line 24: | Line 19: |
Line 26: | Line 20: |
Line 28: | Line 21: |
Line 32: | Line 24: |
Line 36: | Line 27: |
=== GEOM: NORDER === |
=== GEOM: NORDER === |
Line 41: | Line 31: |
=== LINE === Enable linear response |
=== LINE === Enable linear response |
Line 52: | Line 41: |
Line 72: | Line 60: |
Line 86: | Line 73: |
= Some caveats before using this module = === dft === 1. Thresholds in dft_prescreen.F90 have set very tight. 2. Keyword '''ixcfun''' in SCF allows to use original XC library (default) or XCFun lib (=1) by Ulf Ekström [http://www.admol.org/xcfun] in dft and tddft. === scf === 1. Sgnfix: fix adjacent sign 2. iaufbau=3: fix ordering and sign with respect to the initial MOs. 3. Convergence 2. xxx |
|
Line 109: | Line 78: |
Line 111: | Line 79: |
Line 113: | Line 80: |
Line 121: | Line 87: |
Line 123: | Line 88: |
Line 125: | Line 89: |
Line 129: | Line 92: |
Line 131: | Line 93: |
Line 133: | Line 94: |
Line 135: | Line 95: |
Line 137: | Line 96: |
Line 139: | Line 97: |
Line 141: | Line 98: |
Line 143: | Line 99: |
Line 145: | Line 100: |
Line 147: | Line 101: |
Line 151: | Line 104: |
Line 153: | Line 105: |
Line 155: | Line 106: |
Line 248: | Line 198: |
Line 250: | Line 199: |
Line 252: | Line 200: |
Line 259: | Line 208: |
== Examples: pp-TDA based properties == [[x]] |
[[Examples: pp-TDA based properties]] = Some caveats before using this module = === dft === 1. Thresholds in dft_prescreen.F90 have set very tight. 2. Keyword '''ixcfun''' in SCF allows to use original XC library (default) or XCFun lib (=1) by Ulf Ekström [http://www.admol.org/xcfun] in dft and tddft. === scf === 1. Sgnfix: fix adjacent sign 2. iaufbau=3: fix ordering and sign with respect to the initial MOs. 3. Convergence |
Contents
- RESP module for response properties based on HF and DFT
- Quick guides by examples
- Some caveats before using this module
RESP module for response properties based on HF and DFT
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
Solve the response equation in its reduced form [(A-B)(A+B)-w2](X+Y)=Rvo+Rov (not preferred).
POLA: AOPER, BOPER, BFREQ
Polarizabiity: <<A;B>>(wB), where the operators A and B can be dipole (DIP), quadruple (QUA), SOC (HSO), EFG.
Keywords for quadratic response calculations
QUAD
Enable quadratic response function (QRF) calculations
HYPE: AOPER, BOPER, BFREQ, COPER, CFREQ
Hyperpolarizability: <<A;B,C>>(wB,wC)
SINGLE:STATES
Single residue of QRF, STATES can be used to specify the number of states followed by a detailed specification via the triple (ifile,isym,istate).
DOUBLE: PAIRS
Double residue of QRF, PAIRS can be used to specify the number of pairs followed by a detailed specification via two triples (ifile,isym,istate,jfile,isym,jstate).
FNAC
First-order nonadiabatic couplings
NORESP
Neglect the response part of transition density matrix in DOUBLE and FNAC calculations (recommended)
Keywords for finite difference calculations
FDIF
Enable finite difference calculations
STEP
followed by a real number for the step size, default 0.001 [unit].
BOHR
The default unit is angstrom, to use bohr. This keyword must be specified.
IGNORE
Ignore the recomputation of excitation energies for check consistency.
Quick guides by examples
The following examples give the minimal inputs for starting response calculations:
Examples: ground-state geometric derivatives
Ground-state gradients
$resp GEOM norder 1 method 1 $end
Ground-state hessians
Not implemented yet.
Examples: response properties based on response functions
Polarizabilities
Hyperpolarizabilities
Single residues of QRF: spin-free properties
Single residues of QRF: spin-dependent properties
Double residues of QRF: spin-free properties
Double residues of QRF: spin-dependent properties
Examples: excited-state properties based on analytic derivatives
Excited state dipole
Excited state gradient
== Examples: first-order nonadiabatic couplings ===
Analytic derivative approach
Finite-difference approach
$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.
Examples: pp-TDA based properties
Some caveats before using this module
dft
1. Thresholds in dft_prescreen.F90 have set very tight.
2. Keyword ixcfun in SCF allows to use original XC library (default) or XCFun lib (=1) by Ulf Ekström [http://www.admol.org/xcfun] in dft and tddft.
scf
1. Sgnfix: fix adjacent sign
2. iaufbau=3: fix ordering and sign with respect to the initial MOs.
3. Convergence