Differences between revisions 1 and 33 (spanning 32 versions)

RESP module for response properties based on HF and DFT

Contents

RESP module for response properties based on HF and DFT
Quick guides by examples
Some caveats before using this module
1. 1. dft
  2. scf
  3. tddft

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:

Some caveats before using this module

dft

1. Thresholds in dft_prescreen.F90 have been 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. Tight convergence on density matrix is required.

2. sgnfix: fix adjacent sign of MOs during SCF iterations

2. iaufbau=3: fix ordering and sign with respect to the initial MOs.

tddft

1. Tight convergence on eigenvectors

2. Keyword lefteig for storing left eigenvectors in TD-DFT

3. istore key the file number of TD-DFT calculations

-  ⇤ ← Revision 1 as of 2014-09-24 08:45:26 → 
  Size: 1630
  Editor: 162
  Comment:
+   ← Revision 33 as of 2014-09-27 02:55:58 → ⇥
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  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 7:
-= resp =
+= RESP module for response properties based on HF and DFT =
-Line 10:
+Line 11:
-{{{
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.
-Line 14:
+Line 15:
-== Quick guides ==
+=== 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 =
-Line 17:
+Line 76:
-=== Example: first-order NAC ===
+. [[Ground-state geometric derivatives]]
 1. [[Response properties based on response functions|Response properties based on linear and quadratic response functions]]
 1. [[Excited-state properties based on analytic derivatives]]
 1. [[Examples: first-order nonadiabatic couplings|First-order nonadiabatic couplings]]
 1. [[Alternative of TD-DFT: particle-particle TDA (pp-TDA) based properties]]
-Line 19:
+Line 82:
-{{{
+= Some caveats before using this module =
-Line 21:
+Line 84:
-$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
$END
+=== dft ===
-Line 46:
+Line 86:
-$xuanyuan
direct
schwarz
$end
+. Thresholds in dft_prescreen.F90 have been set very tight.
-Line 51:
+Line 88:
-$scf
RHF
charge
0
spin
1
THRESHCONV
1.d-10 1.d-8
OPTSCR
1
iaufbau
0
$end
+. Keyword '''ixcfun''' in SCF allows to use original XC library (default) or XCFun lib (=1) by Ulf Ekström [http://www.admol.org/xcfun] in dft and tddft.
-Line 65:
+Line 90:
-$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
$end
+=== scf ===
-Line 87:
+Line 92:
-$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
+. Tight convergence on density matrix is required.
-Line 114:
+Line 94:
-}}}
+. '''sgnfix''': fix adjacent sign of MOs during SCF iterations

2. '''iaufbau'''=3: fix ordering and sign with respect to the initial MOs.


=== tddft ===

1. Tight convergence on eigenvectors

2. Keyword '''lefteig''' for storing left eigenvectors in TD-DFT

3. '''istore''' key the file number of TD-DFT calculations

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