Differences between revisions 2 and 35 (spanning 33 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. The example is H2O:

{{

$COMPASS Title

Basis

cc-pvdz

Geometry O .0000000000 -.2249058930 .0000000000 H 1.4523499293 .8996235720 .0000000000 H -1.4523499293 .8996235720 .0000000000 End geometry units bohr skeleton $END

$xuanyuan direct schwarz $end

$scf RKS DFT BHHLYP charge 0 spin 1 THRESHCONV 1.d-12 1.d-12 guess hcore grid fine $end

}}}

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 2 as of 2014-09-24 08:48:47 → 
  Size: 2036
  Editor: 162
  Comment:
+   ← Revision 35 as of 2014-09-27 05:20:08 → ⇥
  Size: 3976
  Editor: 162
  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 ==
The following examples give the minimal inputs for starting response calculations:
+=== NPRT ===
=== CHCK ===
Check the interface with several external packages.
-Line 17:
+Line 19:
-=== Example: first-order NAC ===
+=== CTHRD ===
== Keyworks for processing excited-state information ==
=== METHOD ===
=1, ground state gradients; =2, excited-state calculations which will load TD-DFT output.
-Line 19:
+Line 24:
-{{{
+=== 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. The example is H2O:

{{
-Line 23:
+Line 80:
- nh3
+ h2o
-Line 25:
+Line 82:
- sto-3g
+ cc-pvdz
-Line 27:
+Line 84:
- 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
+O .0000000000 -.2249058930 .0000000000
H 1.4523499293 .8996235720 .0000000000
H -1.4523499293 .8996235720 .0000000000
-Line 40:
+Line 88:
+units
bohr
-Line 41:
+Line 91:
-group
c(1)
nosym
-Line 52:
+Line 99:
-RHF
+RKS
DFT
BHHLYP
-Line 54:
+Line 103:
-Line 58:
+Line 107:
-.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
+.d-12 1.d-12
guess
hcore
grid
fine
 Line 116:
-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.
+. [[Ground-state geometric derivatives]]
 1. [[Excited-state properties based on analytic derivatives]]
 1. [[Response properties based on response functions|Response properties based on linear and quadratic response functions]]
 1. [[Examples: first-order nonadiabatic couplings|First-order nonadiabatic couplings]]
 1. [[Alternative of TD-DFT: particle-particle TDA (pp-TDA) based properties]]
 Line 122:
-Note: If '''FDIF''' is omitted, the analytic calculation will be carried out by simply using the '''run.sh''' script.
+= 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

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