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Density functional theory DFT . is having increasing success in predicting excitation energies using the methods of time-dependent DFT. As a result, it should be possible to generate potential energy surfaces for excited states by adding the excitation energy, as a function of geometry, to the ground-state energy. It is easier to find stationary points such as minima and transition states if the gradient of the energy is known.

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www.elsevier.nlrlocatercplett

energies using gradient-corrected functionals

)

Carole Van Caillie, Roger D. Amos

Department of Chemistry, UniÕersity of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK

Received 1 November 1999; in final form 23 November 1999

Abstract

Density functional theory ŽDFT. is having increasing success in predicting excitation energies using the methods of

time-dependent DFT. As a result, it should be possible to generate potential energy surfaces for excited states by adding the

excitation energy, as a function of geometry, to the ground-state energy. It is easier to find stationary points such as minima

and transition states if the gradient of the energy is known. The present Letter extends earlier work on the gradients on

excited-state surfaces using SCF and LDA Žlocal density approximation. methods, to use gradient-corrected and hybrid

functionals. Some examples of geometry optimisations are given. q 2000 Elsevier Science B.V. All rights reserved.

results in Ref. w1x., are for Õertical transitions. Some

The present Letter extends recent work w1x which of the calculations using standard ab initio methods

described the first implementation of an analytic Že.g., Ref. w13,19,20x. are beginning to investigate

method for the derivative of the energy of an excited the effects of optimising the geometry of the excited

state in density functional theory ŽDFT.. The previ- state and to calculate adiabatic transition energies.

ous work used the local density approximation DFT is not yet as reliable as the best ab initio

ŽLDA., whereas the present Letter describes the methods but is beginning to be competitive – the use

extensions needed to use gradient-corrected and hy- of asympotically corrected functionals leading to an

brid functionals, which can be expected to give improvement w6,7x. Therefore, DFT clearly needs to

better results. There is increasing interest in using be able to match the functionality of the standard

DFT to calculate excitation energies Že.g., Refs. w2– methods and to calculate geometries and other prop-

11x.. There has also been recent interest in using erties of excited states. This requires an excited-state

higher-accuracy ab initio methods such as MCSCF gradient for general functionals.

or coupled-cluster theory to calculate excitation ener-

gies w12–20x. The great majority of the excitation

energies calculated in these references, and all those

2. Theory

)

Corresponding author. Fax: q44-1223-336362; e-mail: In TDDFT, the excitation energies are found from

rda@theor.ch.cam.ac.uk the eigenvalues of the matrix H Ž2. H Ž1. where in

0009-2614r00r$ - see front matter q 2000 Elsevier Science B.V. All rights reserved.

PII: S 0 0 0 9 - 2 6 1 4 Ž 9 9 . 0 1 3 4 6 - 9

160 C. Van Caillie, R.D. Amos r Chemical Physics Letters 317 (2000) 159–164

terms of the molecular orbital energies and the two- With the equations in this form, the excitation

electron integrals, energies are the square roots of the eigenvalues.

Since H Ž2. H Ž1. is not symmetric, there are left and

HaiŽ1.b j s Ž ´ a y ´ i . d ai , b j q GaiŽ1.b j

right eigenvectors, so an eigenvalue is given by

where

e s Y T H Ž2. H Ž1. X .

GaiŽ1.b j s 4 Ž ai < bj . y a x Ž aj < bi . y a x Ž ab < ij .

The derivative of the excitation energy D E is

d 2 Exc

q 4 fa fi f b f j

H dr ED E 1

dr 2 s

El 2D E

and

EH Ž 2 . EH Ž 1 .

HaiŽ2.b j s Ž ´ a y ´ i . d ai , b j q GaiŽ2.b j = YT H Ž1. X q Y T H Ž 2. X

El El

with

GaiŽ2.b j s a x Ž aj < bi . y a x Ž ab < ij . . 1 T

EH Ž 2 . T

EH Ž 1 .

s Y YqX X

2 El El

H Ž1. and H Ž2. are the real and imaginary orbital

Hessians for the simplest case, namely singlet excita- The optimum algorithm consists of writing the

tions from closed-shell systems. In these and subse- derivative of the electronic energy in the form w22x

quent expressions, we use the convention that a, b, c

are virtual orbitals, i, j and k are occupied orbitals, EE l

s Ý gab hal b q Ý Ga bgd Ž ab < gd .

and p and q can be any molecular orbital – either El ab a bgd

occupied or virtual. The coefficient a x scales the

exchange contribution. For a pure SCF calculation, q Ý Wab Salb q Exc

l

would be zero, and for hybrid DFT w21x it is an l

where hab and Ž ab < gd . l are the derivatives of the

intermediate value, usually about 0.25. The last term

one- and two-electron integrals in the atomic orbital

in G Ž1. involving Ž d 2 Exc .rdr 2 , the second func- ŽAO. basis, and Sab l

is the derivative of the overlap

tional derivative of the exchange-correlation func-

integrals. The coefficients g and G are the relaxed

tional, is only present in DFT calculations. For gradi- l

one- and two-particle density matrices, and Exc con-

ent-corrected functionals, this takes the form

tains those terms which explicitly involves the ex-

d 2 Exc change-correlation functional in combination with

Hf f f f

a i b j

dr 2

dr derivative basis functions.

The derivatives of molecular orbitals f i s

E 2 Exc E 2 Exc rd Ý a Ca i xa will contain terms arising from changes in

s fa fi f b f j

H drq H Er Ez =d

Er 2 z the basis functions x , and arising from changes in

the MO Žmolecular orbital. coefficients. Therefore,

E 2 Exc 1 EExc

= Ž fa fi f b f j . d r q H ž Ez 2

y

z Ez / Ef i

El

s f il q Ý Upli f p s Ý Ca i xal q Ý Upli f p

p a p

rd rg

= ž z

=d Ž f a f i . /ž z /

=g Ž f b f j . d fr

where the sum may run over all orbitals p. xal is the

1 EExc derivative of the basis function. It is also necessary

q Hz =d Ž f a f i . =d Ž f b f j . d r to differentiate the terms involving the functional. To

Ez do this, we use the operator w23x

where rd s =d r and z s < =r <. For the LDA, the

d E E

functional derivative is much simpler as only the s r Ž l. q z Ž l.

first term on the right-hand side is present. dl Er Ez

C. Van Caillie, R.D. Amos r Chemical Physics Letters 317 (2000) 159–164 161

same for SCF, LDA, gradient-corrected and hybrid

r Ž l. s r l q 4 Ý Upli f p f i

pi

functionals provided the appropriate expressions for

the Hessians are used. The expression above has

s 4 Ý f i f il q 4 Ý Upli f p f i been reorganised slightly compared to that in Ref. w1x

i pi

but is equivalent. The remaining term LF contains

and the functional derivatives and is obtained using the

4 operator lˆ 2 ,

z Ž l. s z l q Ý rd Upli=d Ž f p f i .

pi z d 2 Exc

LFai s Ý X b j X ckHf b f j fc f k Ž lˆ 2 . ai dr 2

dr .

4 4 bjck

sÝ rd=d f i f il

Ž .qÝ z rd Upli=d Ž f p fi . .

i z pi Instead of solving the equations

It is useful to separate the terms containing deriva-

H Ž1.U l s b l

tive basis functions from those containing U l, to do

which we define two operators lˆ 1 ,and Ž lˆ 2 . p i to obtain U l, one solves

E E H Ž1. Z s L

l̂1 s r l qz l ,

Er Ez then

E 4 E

Ž l̂2 . p i s 4f p fi Er q z rd =d Ž f p fi . Ez . Ý L ai Uail s Ý Zai bail .

ai ai

Now This Žthe Handy–Schaefer Z-vector method w25x.

d means that CPKS Žcoupled perturbed Kohn–Sham.

s lˆ 1 q Ý Upli Ž lˆ 2 . p i . equations have to be solved only once Ž L and Z are

dl pi

independent of the perturbation. The perturbation

It is possible to gather all the terms in ED ErEl vector b l in this equation is defined by w24x

proportional to Uail into an expression Ý ai L ai Uail

where l l

bail s y h lai q Ý 2 Ž ai < kk . y a x Ž ak < ik . l

q S ai ´i

k

L ai s Ý Ž A c a X c i q Yc i Bc a . y Ý Ž Ya k Bi k q A i k X a k .

c k

q Ý 2 Ž ai < kl . y a x Ž ak < il . Skll q Fail

qÝ Tb c G Ž1.

b c ai q Ý Tjk GjkŽ1.ai q 2 LFai . kl

bc jk

where Fail

is that part of the derivative of the Fock

The intermediate quantities in L are defined as operator which explicitly depends upon the func-

follows: tional, i.e.

A p q s Ý GpŽ1.q ai X ai , EFxc 1 EFxc

l l

ai Fail s Ž f a f i .

H drq Hz rd =d Ž f a f i . d r

Er Ez

Bp q s Ý Yai GpŽ2.q ai

ai EFxc

q lˆ 1 f a f i

H dr

where p and q are any molecular orbitals and Er

1

Ta b s Ý Ž Yai Yb i q X ai X b i . , 1 EFxc

2 q lˆ 1 Hz rd =d Ž f a f i . d r .

i Ez

1

Ti j s y Ý Ž Yai Ya j q X ai X a j . . It is now possible to construct the matrices which

2 a multiply each type of derivative integral. The ex-

162 C. Van Caillie, R.D. Amos r Chemical Physics Letters 317 (2000) 159–164

cited-state contribution to the one-electron density virtual. Again this is simply transformed to the AO

matrix is, in the MO basis, basis and added to the ground-state contribution

Diesj s Ti j , Wa b s Wagsb q Waesb

gs

Daies s yZ ai . Wab s y Ý 2 ´ i Ca i Cb i .

i

The matrix D es can be transformed to the AO

The two-electron contribution to the derivative

basis and added to the ground-state contribution so

expression is

that

1

ga b s Dagsb q Daesb Gabgd s 2 Dagsb Dgd

gs gs

y a x Dag gs

Dbd q 2 Dagsb Dgd

es

2

where D gs is the ground-state one-particle density gs

ya x Dag es

Dbd 4 Xa b Xgd y a x Ž Xag Xbd

matrix,

gs qXad Xgb q Yag Ybd y Ya d Ygb .

Dab s Ý 2Ca i Cb i .

i where the matrices X and Y have been transformed

The terms which multiply the derivative overlap to the AO basis. This expression holds for SCF,

integrals are LDA, gradient-corrected and hybrid functionals. The

last contribution to the excited-state gradient is the

1 term denoted Exc l

which contains derivative basis

Wi esj s Ý Bi a Ya j y A i a X a j y Diesj ´ j

2 a

functions and derivatives of the exchange-correlation

functionals is

1

y

2

Ý GiŽ1.j p q Dpesq y LFi j l

Exc s Ý Dpesq Fplq q 2 Ý X ai X b j

pq pq aibj

1 l d 2 Exc

Waesb s Ý w Bi aYb i y A i a X b i x y Daesb ´ b

2 i

=

ž H Ž fa fi f b f j . dr 2

dr

and d 2 Exc

q f a f i f b f j lˆ 1

Waies s y Ý w A i k X a k q Yak Bi k x y Daies ´ i .

k

H dr 2

dr .

/

The preceding equations have been implemented,

The matrix LF is the same as used previously in and some trial calculations are given later. At no

the Z-vector equations, except it is defined with two point is it necessary to construct and store either of

occupied orbitals rather than one occupied and one the Hessians H Ž1. or H Ž2., and any terms involving

Table 1

˚ and degree

Geometries of the first excited state of formaldehyde in A

Model PBE PBE0 BLYP B3LYP LDA PBE PBE0 BLYP B3LYP LDA MRDCI Exp.

Basis set 631 q G) 631 q q G)) Ref. w34x Ref. w33x

R CO 1.317 1.293 1.326 1.303 1.295 1.308 1.285 1.317 1.295 1.287 1.334 1.323

R CH 1.108 1.099 1.107 1.099 1.112 1.106 1.098 1.102 1.096 1.111 1.116 1.098

u HC H 116.33 116.6 117.1 117.1 115.1 116.2 116.5 117.1 117.2 114.8 120.2 118.4

f 36.2 33.5 35.2 33.2 36.5 34.3 31.5 33.0 30.7 34.9 34.5 34.0

C. Van Caillie, R.D. Amos r Chemical Physics Letters 317 (2000) 159–164 163

Vibrational frequencies of first excited state of H 2 CO w33x than simpler methods such as SCF or LDA w1x,

SCF LDA BLYP PBE B3LYP PBE0 although the CO bond length is still too short. The

n1 459 599 613 619 573 575 hybrid functionals B3LYP and PBE0 give slightly

n2 958 819 874 853 890 875 shorter bond lengths than the GGAs BLYP and PBE.

n3 1400 1198 1241 1246 1300 1288

The vertical excitation energies for each functional

n4 1622 1356 1275 1288 1354 1406

n5 3140 2864 2904 2905 2982 2999 are 3.81, 3.81, 3.96 and 4.00 eV for BLYP, PBE,

n6 3226 2957 3008 3008 3079 3094 B3LYP and PBE0, respectively. These are obtained

at the ground-state equilibrium geometry for the

appropriate functional, with the larger of the two

basis sets. The adiabatic excitation energy, allowing

two-electron integrals, e.g., the construction of the for the change in geometry, is 3.48, 3.50, 3.67 and

key intermediates A and B, can be accomplished 3.72 eV for BLYP, PBE, B3LYP and PBE0. The

using two-electron integrals in the AO basis. It is adiabatic energies for SCF and LDA are 4.32 and

therefore easy to implement an algorithm which 3.46 eV. The experimental value w33x, confirmed by

works in a ’direct’ fashion without the storage of multireference CI w34x, is 3.5 eV. Thus for the first

integrals so that the scheme can be applied to calcu- excited state for formaldehyde, all methods except

lations on large molecules. The various terms involv- SCF give reasonable results. Vibrational frequencies

ing the functionals, e.g., LF or E l may look compli- have also been obtained and the results for these are

cated but none of these have a scaling which is given in Table 2.

worse than the third power of the system size, and in For ethylene, we use basis sets with two sets of

practice is less than this if they are evaluated in the diffuse functions, as in previous papers w1,13x, namely

AO basis so that the considerable sparsity of all the 631Ž2 q .G ) and 6311GŽ2 q ,q .G ) ) . The results

™

quantities can be exploited. are given in Table 3. All the functionals used give a

non-planar geometry for the 3s Rydberg Žp 3s .

state with a dihedral angle f of approximately 258 in

3. Example calculations contrast to SCF Žand MCSCF w13x. which gives a

planar structure. LDA gives a dihedral angle of 338

As example calculations, we have investigated the which is actually in better agreement with the experi-

first excited states of formaldehyde and ethylene mental data w35x than the gradient-corrected function-

which were also used in the previous Letter w1x. The als. However, the bond lengths with the gradient-cor-

same basis sets were used. For formaldehyde, this rected and hybrid functionals are better than SCF or

means 631 q G ) and 6311 q q G ) ) w27x. For the LDA. The vertical excitation energies are 6.17, 6.41,

functionals, we used two gradient-corrected function- 6.58 and 6.87 eV with BLYP, PBE, B3LYP and

als BLYP w28,29x and PBE w30x and two hybrid w21x PBE0, and the equivalent adiabatic results are 6.00,

functionals B3LYP w31x and PBE0 w32x. The results 6.22, 6.40 and 6.67 eV. Multireference CI results

are given in Table 1. The results for both basis sets w13x give 7.28 eV for the vertical and 7.09 eV for the

and the various functionals are quite similar, and adiabatic excitations, compared to the experimental

Table 3

˚ and degree

Geometries of the p-3s state of ethylene in A

Model PBE PBE0 BLYP B3LYP LDA PBE PBE0 BLYP B3LYP LDA Exp.

Basis set 631Ž2 q .G) 631Ž2 q ,q .G)) Ref. w35x

R CC 1.393 1.393 1.402 1.394 1.371 1.383 1.386 1.389 1.390 1.361 1.41

R CH 1.098 1.089 1.095 1.088 1.104 1.098 1.090 1.094 1.088 1.105 1.08

u CC H 121.0 120.9 121.0 120.7 121.2 120.9 120.8 120.8 120.6 121.2 124.4

f 27.0 22.8 20.1 21.9 31.8 29.0 25.2 24.9 23.0 33.4 37.0

164 C. Van Caillie, R.D. Amos r Chemical Physics Letters 317 (2000) 159–164

value of 7.11 eV. The DFT results are less accurate w4x K.B. Wiberg, R.E. Stratmann, M.J. Frisch, Chem. Phys. Lett.

and vary more with the choice of functional than was 297 Ž1998. 60.

w5x R.E. Stratmann, G.E. Scuseria, M.J. Frisch, J. Chem. Phys.

the case with formaldehyde. This is probably due to 109 Ž1998. 8218.

the Rydberg character of the first excited state in w6x D.J. Tozer, N.C. Handy, J. Chem. Phys. 109 Ž1998. 10180.

ethylene. Excitation energies for Rydberg states are w7x D.J. Tozer, R.D. Amos, N.C. Handy, B.J. Roos, L. Serrano-

greatly improved if a functional which has been Andres, Mol. Phys. 97 Ž1999. 859.

w8x S. Hirata, M. Head-Gordon, Chem. Phys. Lett. 302 Ž1999.

modified to have the correct asymptotic limit is used

375.

w6,7x, but as yet an excited-state gradient for such a w9x S.J.A. van Gisbergen, A. Rosa, G. Ricciardi, E.J. Baerends,

functional is not available. J. Chem. Phys. 111 Ž1999. 2499.

w10x D. Sundholm, Chem. Phys. Lett. 302 Ž1999. 480.

w11x C. Adamo, G.E. Scuseria, V. Barone, J. Chem. Phys. 111

Ž1999. 2889.

4. Conclusion w12x L. Serrano-Andres, M. Merchan, I. Nebot-Gil, B.O. Roos,

M.P. Fulscher, J. Am. Chem. Soc. 115 Ž1993. 6184.

w13x A.M. Mebel, Y.T. Chen, S.H. Lin, J. chem. Phys. 105 Ž1996.

Excited-state gradients have been implemented in

9007.

DFT for gradient-corrected and hybrid functionals. w14x J.F. Stanton, J. Gauss, J. Chem. Phys. 99 Ž1993. 8840.

Structures of excited states can now be obtained w15x O. Christiansen, H. Koch, P. Jørgensen, J. Chem. Phys. 103

using most of the modern functionals. It is also Ž1995. 7429.

possible to obtain properties such as multipole mo- w16x O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T.

Helgaker, A.S. de Merias, J. Chem. Phys. 105 Ž1996. 6921.

ments, and vibrational frequencies Žby finite differ- w17x O. Christiansen, J.F. Stanton, J. Gauss, J. Chem. Phys. 108

ence of gradients.. The calculations given indicate Ž1998. 3987.

the feasibility of the approach, but much further w18x S.R. Gwaltney, R.J. Bartlett, J. Chem. Phys. 108 Ž1998.

investigation is required before the quantitative accu- 6790.

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w20x O. Christiansen, J. Gauss, J.F. Stanton, P. Jørgensen, J.

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w21x A.D. Becke, J. Chem. Phys. 98 Ž1993. 5648.

Acknowledgements

w22x J.E. Rice, R.D. Amos, Chem. Phys. Lett. 122 Ž1985. 585.

w23x D.J. Tozer, Ph.D. Thesis, University of Cambridge, 1995.

The authors would like to thank Aron Cohen for w24x J. Gerratt, I.M. Mills, J. Chem. Phys. 49 Ž1968. 1719.

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w26x P. Pulay, Mol. Phys. 17 Ž1969. 197.

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