l914 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l914 |
| name | Time-dependent DFT |
| repeat | * |
| pattern | \s*RHF ground state\s* |
| pattern2 | \s*\*{10,}$\s*Excited\sstates\sfrom.* |
| endPattern | \s*SavETr:.*write IOETrn=.* |
| offset | 0 |
| endOffset | 1 |
| xml:base | l914.xml |
Input ​
(Enter /usr/local/gaussian/g09/l914.exe)
RHF ground state
MDV= 536870912 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T
Would need an additional 18585800000 words for in-memory AO integral storage.
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
12 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 12 dimension of matrix: 42660
Iteration 1 Dimension 12 NMult 12
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 12.
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf= 0 NMat= 12 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 12.
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12.
Excitation Energies [eV] at current iteration:
Root 1 : 3.967707646897748
Root 2 : 4.238515012560257
Root 3 : 4.378216245803176
Iteration 2 Dimension 18 NMult 18
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Root 1 not converged, maximum delta is 0.167222864295480
Root 2 not converged, maximum delta is 0.164208266403828
Root 3 not converged, maximum delta is 0.044998999005832
Excitation Energies [eV] at current iteration:
Root 1 : 3.413637705892117 Change is -0.554069941005632
Root 2 : 3.919208713614791 Change is -0.319306298945466
Root 3 : 4.293482790068234 Change is -0.084733455734942
Iteration 3 Dimension 24 NMult 24
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Root 1 not converged, maximum delta is 0.019347573457946
Root 2 not converged, maximum delta is 0.036617041797457
Root 3 not converged, maximum delta is 0.026242798639169
Excitation Energies [eV] at current iteration:
Root 1 : 3.355788285778300 Change is -0.057849420113817
Root 2 : 3.895472092712217 Change is -0.023736620902573
Root 3 : 4.282703397660652 Change is -0.010779392407583
Iteration 4 Dimension 30 NMult 30
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Root 1 not converged, maximum delta is 0.009618219317635
Root 2 not converged, maximum delta is 0.019860084579139
Root 3 not converged, maximum delta is 0.011133681274320
Excitation Energies [eV] at current iteration:
Root 1 : 3.347706742456209 Change is -0.008081543322092
Root 2 : 3.891222852131049 Change is -0.004249240581168
Root 3 : 4.280697578288718 Change is -0.002005819371933
Iteration 5 Dimension 36 NMult 36
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Root 1 not converged, maximum delta is 0.001516373275732
Root 2 not converged, maximum delta is 0.002257556704199
Root 3 not converged, maximum delta is 0.006964315269212
Excitation Energies [eV] at current iteration:
Root 1 : 3.346815255757697 Change is -0.000891486698511
Root 2 : 3.890791146585966 Change is -0.000431705545083
Root 3 : 4.280393495815495 Change is -0.000304082473223
Iteration 6 Dimension 42 NMult 42
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 6.
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.005536396876360
Excitation Energies [eV] at current iteration:
Root 1 : 3.346738920773071 Change is -0.000076334984626
Root 2 : 3.890709781814344 Change is -0.000081364771622
Root 3 : 4.280339275361060 Change is -0.000054220454435
Iteration 7 Dimension 44 NMult 44
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 2.
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 2.
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.004291175620302
Excitation Energies [eV] at current iteration:
Root 1 : 3.346738909066853 Change is -0.000000011706218
Root 2 : 3.890709477530946 Change is -0.000000304283398
Root 3 : 4.280325064377926 Change is -0.000014210983135
Iteration 8 Dimension 46 NMult 46
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 2.
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 2.
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.002348422239935
Excitation Energies [eV] at current iteration:
Root 1 : 3.346738864695234 Change is -0.000000044371619
Root 2 : 3.890709339425054 Change is -0.000000138105892
Root 3 : 4.280320909403391 Change is -0.000004154974534
Convergence on energies, max DE= 4.15D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -2.5440 -0.1110 -0.0045 6.4842 0.5317
2 -0.2619 0.0057 0.0078 0.0687 0.0065
3 0.0702 0.1133 0.0174 0.0181 0.0019
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.3024 0.0141 0.0011 0.0916 0.4967
2 0.0403 -0.0034 -0.0010 0.0016 0.0076
3 -0.0074 -0.0157 0.0000 0.0003 0.0013
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0071 -0.0753 1.0611
2 0.0021 -0.0568 0.6312
3 -0.2717 -0.3094 -0.2263
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity)
1 -1.7035 22.8012 -8.3680 4.2432
Total R(velocity) tensor for State= 1
1 2 3
1 -0.170347D+01 0.108435D+03 -0.946500D+03
2 -0.131594D+01 0.228012D+02 0.701353D+02
3 0.348190D+00 -0.680828D+01 -0.836804D+01
R(velocity) tensor in inp. orien. for State= 1
1 2 3
1 -0.111009D+03 -0.252408D+02 -0.605846D+03
2 -0.157745D+03 0.203395D+01 -0.702197D+03
3 0.147234D+02 0.132220D+02 0.121705D+03
2 -0.9991 -1.7423 1.0125 -0.5763
Total R(velocity) tensor for State= 2
1 2 3
1 -0.999078D+00 0.786760D+01 -0.673433D+02
2 -0.110031D+00 -0.174227D+01 0.154399D+01
3 -0.887040D-01 -0.133696D+01 0.101251D+01
R(velocity) tensor in inp. orien. for State= 2
1 2 3
1 -0.104454D+02 -0.461560D+00 -0.442189D+02
2 -0.930365D+01 -0.221473D+01 -0.482401D+02
3 0.169599D+01 0.839114D+00 0.109313D+02
3 9.7239 4.4278 16.6090 10.2536
Total R(velocity) tensor for State= 3
1 2 3
1 0.972387D+01 -0.456769D+01 0.388279D+01
2 -0.945136D+01 0.442782D+01 -0.941070D+01
3 0.710904D-01 0.150839D-02 0.166090D+02
R(velocity) tensor in inp. orien. for State= 3
1 2 3
1 0.441376D+00 0.389490D+00 0.935907D+00
2 0.742169D+01 0.135028D+02 0.743821D+01
3 0.519912D+01 -0.265170D+00 0.168165D+02
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length) R(au)
1 12.7139 -5.9100 3.4107 3.4048 0.0072
2 0.3953 0.2292 -3.4869 -0.9541 -0.0020
3 13.4844 24.7906 2.7777 13.6843 0.0290
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -0.7693 -0.0016 0.0000 0.7708 0.5139
2 -0.0106 0.0000 0.0000 0.0106 0.0071
3 -0.0005 -0.0018 0.0000 0.0023 0.0015
Ground to excited state transition densities written to RWF 633
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 3.3467 eV 370.46 nm f=0.5317 <S**2>=0.000
75 -> 76 0.69790
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -974.346712524
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.8907 eV 318.67 nm f=0.0065 <S**2>=0.000
74 -> 76 0.66892
75 -> 77 0.20436
Excited State 3: Singlet-A 4.2803 eV 289.66 nm f=0.0019 <S**2>=0.000
72 -> 76 -0.25494
73 -> 76 0.63171
75 -> 77 -0.13245
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64.
Leave Link 914 at Mon Jan 16 08:08:48 2012, MaxMem= 536870912 cpu: 18235.8
Output text ​
xml
<comment class="example.output" id="l914">
<module cmlx:templateRef="l914">
<module cmlx:lineCount="18" cmlx:templateRef="l914_excitations">
<module cmlx:lineCount="6" cmlx:templateRef="l914_excitations1">
<list cmlx:templateRef="l914_excit1">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
<scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.3467</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_wavelength">370.46</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.5317</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
</list>
</list>
<list cmlx:templateRef="l914_excit2">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.6979</scalar>
</list>
</list>
<list cmlx:templateRef="l914_tote">
<scalar dataType="xsd:double" dictRef="g:tddft_totale">-974.346712524</scalar>
</list>
</module>
<module cmlx:lineCount="4" cmlx:templateRef="l914_excitations1">
<list cmlx:templateRef="l914_excit1">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
<scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.8907</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_wavelength">318.67</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0065</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
</list>
</list>
<list cmlx:templateRef="l914_excit2">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">74</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66892</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20436</scalar>
</list>
</list>
</module>
<module cmlx:lineCount="5" cmlx:templateRef="l914_excitations1">
<list cmlx:templateRef="l914_excit1">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
<scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.2803</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_wavelength">289.66</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0019</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_s2">0.0</scalar>
</list>
</list>
<list cmlx:templateRef="l914_excit2">
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">72</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25494</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">73</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">76</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63171</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">75</scalar>
<scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">77</scalar>
<scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13245</scalar>
</list>
</list>
</module>
</module>
</module>
</comment>Template definition ​
xml
<templateList> <xi:include href="l914/l914_excitations.xml" />
</templateList>