Differences between revisions 8 and 9

tddft

Contents

tddft
TD-DFT/SOC
Example
Output

Time dependent DFT/HF calculation. Support Full TDDFT, TDA and RPA.

General keywords

imethod

isf

itda

idrpa

ispa

ialda

thrdab

itest

icorrect

itrans

iro

icv

ioo

iks

iact

elw

eup

idiag

ndiag

aokxc

States specification

iext

output eigenvector control

nprt

cthrd

=== ===

Property evaluation

istore

isoc

irsf

irso

insf

inso

imatsoc

imatrsf

imatrso

=== imatnsf ===

ifgs

nfiles

isgn

ivo

Stable analyze

isab

=== isave ===

== memory control ===

memjkop

TD-DFT/SOC

SOC计算的输入文件中以$section name ... $end符号为划分分为6段:

$compass 为基组和坐标控制（如果要计算其他化合物，选用其他基组，可修改这一段）；

$xuanyuan 为积分控制，基本不需要改动，除非需要使用cam-b3lyp这段要加入两行：RS和0.33d0，控制计算新的积分;   

$scf为计算方法控制，可选用不同泛函；

$tddft isf=0 ... 这一段(isf=0)表示计算singlet

$tddft isf=1 ... 计算triplet

$tddft isoc=2 ...根据前面两个计算的结果来计算soc state interaction，imatsoc为控制打印旋轨耦合矩阵元，格式如下：

        IMATSOC
        n 
        fileA symA stateA fileB symB stateB 
        fileA' symA' stateA' fileB' symB' stateB' 
        ...
        ...

其中，n代表要打印几个态的旋轨耦合矩阵元<A|hso|B>，接着后面为要打印矩阵元两个态的描述，每个态由(file,sym,state)3个量表示，file表示前面第几个tddft的文件，sym表示该计算中第几个不可约表示，state表示该不可约表示里的第几个态。如输入文件中（0，0，0，2，1，1）表示基态和file2即triplet，sym＝1的第一个态(即T1)，之间的旋轨耦合矩阵元。

Example

$COMPASS 
Title
 ir1
Basis
 IRCOMPLEX
Geometry
 Ir      -0.0117154745  0.02136826         -0.1871622466
 C       -1.590674169   0.7736105591       0.850482009
 C       -4.0103593084  1.6631710744       2.0881698872
 C       -1.587030516   1.6064254297       1.9846531563
 C       -2.8754743453  0.4162567381       0.3762778017
 C       -4.0684588604  0.8406678872       0.9653728357
 C       -2.7652566303  2.0433988261       2.5945234724
 H       -0.633533598   1.9127046365       2.4024890794
 H       -5.031807216   0.5389051931       0.5644872718
 H       -2.7118027246  2.6839610147       3.4712663621
 H       -4.9285536031  2.0014173162       2.5588819363
 C       1.4053272337   1.0109349589       0.8613594531
 C       3.3836289249   2.6234305864       2.1354680771
 C       2.0771460677   0.5800974992       2.0211645669
 C       1.7631262545   2.2970140474       0.3585152663
 C       2.7411852479   3.0844966855       0.9939992732
 C       3.044957901    1.3650101996       2.6469305081
 H       1.8305785647   -0.3881315485      2.4444240781
 H       3.0042061929   4.0630294704       0.6010854425
 H       3.5407187868   0.9959817385       3.5420383099
 H       4.1379887938   3.2338708527       2.6233130653
 C       0.1111675725   -1.7119838156      0.8795182027
 C       0.5294631611   -4.2465845213      2.136544371
 C       1.0417183334   -2.6652412426      0.4024936912
 C       -0.6004107662  -2.1019903883      2.028797446
 C       -0.4006210626  -3.3384592866      2.6477946425
 C       1.2608503358   -3.9079720636      1.0002003463
 H       -1.3244348019  -1.413608967       2.4531282601
 H       -0.9731808696  -3.5946754614      3.5357463104
 H       1.9890357565   -4.6057356294      0.596753782
 H       0.6876544671   -5.2085686031      2.6147222734
 N       -1.7055918832  -0.7893527004      -1.3058124454
 C       -1.9722242221  -1.5767164653      -2.3518797181
 C       -3.3612772292  -1.7339951323      -2.5010242321
 C       -3.9194938069  -0.9920736156      -1.4729787184
 N       -2.8999954385  -0.434228237       -0.7703095731
 N       1.5150714233   -1.0583114657      -1.2825131804
 C       2.3138081406   -0.9142123699      -2.3433358371
 C       3.1082799478   -2.0614459074      -2.5127910698
 C       2.7399679653   -2.9098550697      -1.4816601802
 N       1.779892419    -2.2802990117      -0.7566347846
 H       -1.1601491745  -1.9907288667      -2.9313421992
 H       3.089224611    -3.8952971699      -1.2184247348
 H       3.8501674705   -2.2464169166      -3.2743336863
 H       -3.8863865729  -2.3105313491      -3.2470045506
 H       -4.9492341453  -0.8290099882      -1.1983109053
 H       2.2814545468   -0.0015798294      -2.9198044757
 C       0.5167706643   4.2876200227       -2.6332627231
 C       -0.4153270812  3.3663568698       -3.1195481682
 C       -0.5686406908  2.1688169354       -2.4341135463
 N       0.1409383672   1.8631654694       -1.3352631181
 C       1.05542065     2.7471949823       -0.8428699526
 C       1.2493629941   3.9769776219       -1.4963443658
 H       0.6676353447   5.2385692731       -3.1359337322
 H       -1.011339893   3.5685529446       -4.0026032407
 H       -1.276466123   1.413706092        -2.7596936709
 H       1.9731120675   4.6831024371       -1.1074561222
End geometry
GROUP
C(1)
Skeleton
$END

$XUANYUAN
scalar
heff
3
soint
hsoc
2
Direct
Schwarz
$END

$SCF
RKS
DFT functional
 B3lyp
$END

$TDDFT
IMETHOD
 1
ISF
 0
ITDA
 0
IDIAG
 1
istore
 1
iexit
10
AOKXC
MemJKOP
 2048
crit_e
1.d-4
$END

$TDDFT
IMETHOD
 1
ISF
 1
ITDA
 0
IDIAG
 1
istore
 2
iexit
10
AOKXC
MemJKOP
 2048
crit_e
1.d-4
$END

$TDDFT
isoc
2
nfiles
2
ifgs
1
imatsoc
1
0 0 0 2 1 1
$END

Output

SOC-SI results:

 *** List of SOC-SI results ***
 
 Totol No. of States:    41
 
  No.      ExEnergies      f              Dominant Excitations         Esf        dE      Eex(eV)     (cm^-1) 
 
    1      -0.0066 eV   0.0000    99.8%  Spin: |Gs,1>    0-th    A    0.0000   -0.0066    0.0000         0.00
    2       2.5694 eV   0.0000    44.1%  Spin: |S+,2>    1-th    A    2.6425   -0.0731    2.5760     20776.65
    3       2.5727 eV   0.0000    32.8%  Spin: |S+,3>    1-th    A    2.6425   -0.0698    2.5793     20803.69
    4       2.5908 eV   0.0000    31.8%  Spin: |S+,1>    1-th    A    2.6425   -0.0517    2.5974     20949.77
    5       2.7010 eV   0.0000    31.1%  Spin: |So,1>    1-th    A    2.9592   -0.2583    2.7076     21837.87
    6       2.8740 eV   0.0000    19.9%  Spin: |S+,1>    2-th    A    2.9081   -0.0340    2.8806     23233.61
    7       2.8794 eV   0.0000    27.0%  Spin: |S+,2>    2-th    A    2.9081   -0.0287    2.8859     23276.69
    8       2.9589 eV   0.0000    22.8%  Spin: |S+,1>    3-th    A    2.9849   -0.0261    2.9655     23917.99
    9       3.0395 eV   0.0000    26.0%  Spin: |S+,2>    2-th    A    2.9081    0.1314    3.0461     24568.13
   10       3.0631 eV   0.0000    38.7%  Spin: |S+,2>    3-th    A    2.9849    0.0782    3.0697     24758.84
   11       3.0881 eV   0.0000    52.9%  Spin: |So,1>    2-th    A    3.0330    0.0551    3.0947     24960.28
   12       3.1239 eV   0.0000    30.7%  Spin: |So,1>    1-th    A    2.9592    0.1647    3.1305     25249.42
   13       3.1328 eV   0.0000    21.9%  Spin: |S+,2>    5-th    A    3.1710   -0.0382    3.1394     25320.98
   14       3.1334 eV   0.0000    20.5%  Spin: |S+,3>    4-th    A    3.1640   -0.0305    3.1400     25325.94
   15       3.1455 eV   0.0000    33.3%  Spin: |S+,2>    4-th    A    3.1640   -0.0185    3.1521     25423.24
   16       3.1489 eV   0.0000    24.5%  Spin: |S+,2>    5-th    A    3.1710   -0.0221    3.1555     25450.64
   17       3.1546 eV   0.0000    17.0%  Spin: |S+,3>    4-th    A    3.1640   -0.0094    3.1612     25496.52
   18       3.1580 eV   0.0000    34.2%  Spin: |S+,3>    5-th    A    3.1710   -0.0130    3.1646     25524.02
   19       3.1866 eV   0.0000    17.4%  Spin: |S+,2>    7-th    A    3.2865   -0.1000    3.1932     25754.60
   20       3.2140 eV   0.0000    28.2%  Spin: |S+,3>    6-th    A    3.2065    0.0074    3.2206     25975.68
   21       3.2174 eV   0.0000    48.4%  Spin: |S+,2>    6-th    A    3.2065    0.0109    3.2240     26003.33
   22       3.2435 eV   0.0000    38.0%  Spin: |So,1>    3-th    A    3.2231    0.0204    3.2501     26213.63
   23       3.2627 eV   0.0000    20.7%  Spin: |S+,3>    6-th    A    3.2065    0.0562    3.2693     26368.83
   24       3.2725 eV   0.0000    30.0%  Spin: |S+,2>    7-th    A    3.2865   -0.0140    3.2791     26447.54
   25       3.3035 eV   0.0000    45.4%  Spin: |So,1>    3-th    A    3.2231    0.0804    3.3101     26697.85
   26       3.3651 eV   0.0000    23.9%  Spin: |So,1>    4-th    A    3.5132   -0.1481    3.3717     27194.63
   27       3.3945 eV   0.0000    31.5%  Spin: |S+,1>    8-th    A    3.4260   -0.0315    3.4011     27431.99
   28       3.4070 eV   0.0000    31.1%  Spin: |S+,1>    9-th    A    3.4454   -0.0384    3.4136     27532.74
   29       3.4308 eV   0.0000    31.7%  Spin: |S+,3>    8-th    A    3.4260    0.0047    3.4374     27724.20
   30       3.4465 eV   0.0000    19.7%  Spin: |S+,2>    8-th    A    3.4260    0.0204    3.4531     27850.76
   31       3.4518 eV   0.0000    55.5%  Spin: |S+,2>    8-th    A    3.4260    0.0257    3.4583     27893.46
   32       3.4658 eV   0.0000    43.7%  Spin: |S+,2>    9-th    A    3.4454    0.0204    3.4724     28006.99
   33       3.4764 eV   0.0000    24.6%  Spin: |S+,1>   10-th    A    3.4870   -0.0106    3.4830     28092.46
   34       3.5252 eV   0.0000    68.4%  Spin: |S+,2>   10-th    A    3.4870    0.0382    3.5318     28485.50
   35       3.6092 eV   0.0000    49.3%  Spin: |So,1>    4-th    A    3.5132    0.0960    3.6158     29163.42
   36       3.6402 eV   0.0000    60.5%  Spin: |So,1>    6-th    A    3.5920    0.0482    3.6468     29413.12
   37       3.6508 eV   0.0000    48.8%  Spin: |So,1>    5-th    A    3.5648    0.0859    3.6574     29498.52
   38       3.6609 eV   0.0000    47.4%  Spin: |So,1>    7-th    A    3.6206    0.0403    3.6675     29580.42
   39       3.6684 eV   0.0000    43.5%  Spin: |So,1>    8-th    A    3.6288    0.0396    3.6750     29640.60
   40       3.7293 eV   0.0000    83.7%  Spin: |So,1>    9-th    A    3.6898    0.0395    3.7359     30131.95
   41       3.7898 eV   0.0000    90.1%  Spin: |So,1>   10-th    A    3.7487    0.0411    3.7964     30620.26
 
  Print selected matrix elements of [Hsoc] 
 
  <  0  0  0 |Hso|  2  1  1 >
  mi/mj        ReHso(au)           cm^-1               ImHso(au)           cm^-1
   1  1        0.0003219734       70.6650036601        0.0009582030      210.3012602778
   1  2        0.0000000000        0.0000000000       -0.0006544171     -143.6279497862
   1  3        0.0003219734       70.6650036601       -0.0009582030     -210.3012602778
 
 [tddft_soc_final]

-  ⇤ ← Revision 8 as of 2013-11-04 07:14:03 → 
  Size: 10341
  Editor: 10
  Comment:
+   ← Revision 9 as of 2013-11-28 02:08:54 → ⇥
  Size: 11458
  Editor: 10
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 Line 1:
+##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name

= tddft =
<<TableOfContents(4)>>

{{{
Time dependent DFT/HF calculation. Support Full TDDFT, TDA and RPA.
}}}
== General keywords ==
=== imethod ===

=== isf ===

=== itda ===

=== idrpa ===

=== ispa ===

=== ialda ===

=== thrdab ===

=== itest ===

=== icorrect ===

=== itrans ===

=== iro ===

=== icv ===

=== ioo ===

=== iks ===

=== iact ===

=== elw ===

=== eup ===

=== idiag ===

=== ndiag ===

=== aokxc ===

== States specification ==
=== iext ===

=== next ===

== output eigenvector control ==
=== nprt ===

=== cthrd ===

=== === 

== Property evaluation ==
=== istore ===

=== isoc ===

=== irsf ===

=== irso ===

=== insf ===

=== inso ===

=== imatsoc ===

=== imatrsf ===

=== imatrso ===

=== imatnsf === 

=== ifgs ===

=== nfiles ===

=== isgn ===

=== ivo ===

==  Stable analyze ==

=== isab ===

=== isave === 

== memory control ===

=== memjkop ===

Quick Links

Search Wiki

Page Tools

tddft

General keywords

imethod

isf

itda

idrpa

ispa

ialda

thrdab

itest

icorrect

itrans

iro

icv

ioo

iks

iact

elw

eup

idiag

ndiag

aokxc

States specification

iext

next

output eigenvector control

nprt

cthrd

Property evaluation

istore

isoc

irsf

irso

insf

inso

imatsoc

imatrsf

imatrso

ifgs

nfiles

isgn

ivo

Stable analyze

isab

memjkop

TD-DFT/SOC

Example

Output