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【奖励】本帖被评价5次，作者beefly增加金币 3.8 个

beefly

专家顾问 (职业作家)

[资源] 一个用ADF进行能量分解计算的例子

ADF的能量分解类似于Morokuma的能量分解。后者应用范围很窄，只适用于闭壳层体系的Hartree-Fock计算，而前者可用于ADF中的各种RDFT和UDFT，甚至还能考虑旋轨耦合。

这个能量分解算例是以前做练习用的，今天偶然从箱底翻出来，既然老有人问类似的问题，就贴在下面。计算需要人工创建分子片，然后组合成HArF分子。本例要分析H-Ar键，所以需要创建的分子片是H和ArF。

#! /bin/sh

$ADFBIN/dirac -n1 <$ADFRESOURCES/Dirac/H
$ADFBIN/dirac -n1 <$ADFRESOURCES/Dirac/Ar
$ADFBIN/dirac -n1 <$ADFRESOURCES/Dirac/F

mv TAPE12 t12.rel

$ADFBIN/adf -n1 < harf.out
Create H file=$ADFRESOURCES/ZORA/TZ2P/H
XC
  GGA  pbe
End

Relativistic Scalar zora
CorePotentials  t12.rel &
  H 1
End
End Input
eor

mv TAPE21 H.t21

$ADFBIN/adf -n1 <> harf.out
Create Ar file=$ADFRESOURCES/ZORA/TZ2P/Ar
XC
  GGA  pbe
End

Relativistic Scalar zora
CorePotentials  t12.rel &
  Ar 2
End
End Input
eor

mv TAPE21 Ar.t21

$ADFBIN/adf -n1 <> harf.out
Create F file=$ADFRESOURCES/ZORA/TZ2P/F
XC
  GGA  pbe
End

Relativistic Scalar zora
CorePotentials  t12.rel &
  F 3
End
End Input
eor

mv TAPE21 F.t21

$ADFBIN/adf <> harf.out
title ArF

atoms
Ar       0.000000 0.000000 0.000000
F       0.000000 0.000000 -1.950000
end

fragments
Ar    Ar.t21
F    F.t21
end

XC
gga pbe
End

relativistic scalar zora
corepotentials  t12.rel  &
  Ar 2
  F 3
end

end input
eor

mv TAPE21 ArF.t21

$ADFBIN/adf  << eor >> harf.out
Title test

atoms
H       0.000000 0.000000 1.330000
Ar       0.000000 0.000000 0.000000  f=ArF
F       0.000000 0.000000 -1.950000  f=ArF
end

restricted
CHARGE 0 0

relativistic scalar zora
corepotentials  t12.rel  &
  H 1
  Ar 2
  F 3
end

integration 6.0

XC
gga pbe
End

fragments
H       H.t21
ArF    ArF.t21
end

End input
eor

计算完成后，在HArF计算的输出部分找到如下结果：

                                             hartree             eV       kcal/mol          kJ/mol
                              --------------------    -----------    ----------    -----------

Pauli Repulsion
  Kinetic (Delta T^0):             1.782470985375970       48.5035       1118.52       4679.88
  Delta V^Pauli Coulomb:          -1.136710157595204       -30.9315       -713.30       -2984.43
  Delta V^Pauli LDA-XC:          -0.183123868092539       -4.9831       -114.91       -480.79
  Delta V^Pauli GGA-Exchange:       0.012690279451145       0.3453          7.96          33.32
  Delta V^Pauli GGA-Correlation: -0.003832183382116       -0.1043          -2.40          -10.06
                              --------------------    -----------    ----------    -----------
  Total Pauli Repulsion:          0.471495055757255       12.8300          295.87       1237.91
(Total Pauli Repulsion =
  Delta E^Pauli in BB paper)

Steric Interaction
  Pauli Repulsion (Delta E^Pauli): 0.471495055757255       12.8300          295.87       1237.91
  Electrostatic Interaction:       -0.117045546884956       -3.1850          -73.45       -307.30
(Electrostatic Interaction =
  Delta V_elstat in the BB paper)
                              --------------------    -----------    ----------    -----------
  Total Steric Interaction:       0.354449508872299       9.6451          222.42          930.61
(Total Steric Interaction =
  Delta E^0 in the BB paper)

Orbital Interactions
  SIGMA:                         -0.454298601408872       -12.3621       -285.08       -1192.76
  PI:                            -0.006896798127161       -0.1877          -4.33          -18.11
  DELTA:                            0.000000000000000       0.0000          0.00          0.00
  PHI:                            0.000000000000000       0.0000          0.00          0.00
                              --------------------    -----------    ----------    -----------
  Total Orbital Interactions:    -0.461195399536032       -12.5498       -289.40       -1210.87

Alternative Decomposition Orb.Int.
  Kinetic:                         -1.726978833271678       -46.9935       -1083.70       -4534.18
  Coulomb:                         1.236130927590834       33.6368          775.68       3245.46
  XC:                               0.029652506144804       0.8069          18.61          77.85
                              --------------------    -----------    ----------    -----------
  Total Orbital Interactions:    -0.461195399536040       -12.5498       -289.40       -1210.87

  Residu (E=Steric+OrbInt+Res):    -0.000000043854616       0.0000          0.00          0.00

Total Bonding Energy:             -0.106745934518349       -2.9047          -66.98       -280.26

Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================

  Electrostatic Energy:          -0.117045546884956       -3.1850          -73.45       -307.30
  Kinetic Energy:                   0.055492152104291       1.5100          34.82          145.69
  Coulomb (Steric+OrbInt) Energy: 0.099420726141014       2.7054          62.39          261.03
  XC Energy:                      -0.144613265878707       -3.9351          -90.75       -379.68
                              --------------------    -----------    ----------    -----------
  Total Bonding Energy:          -0.106745934518357       -2.9047          -66.98       -280.26

H-Ar键的分析过程非常简单，对照这篇文章看就行了（因为手头没有电子版，不清楚具体页码，应该是在比较靠后的位置），需要的数据都在上面列出。由于计算方法不完全一样，所以这个计算的结果可能稍微不同于文献值。

Matthias Lein, Jan Frunzke and Gernot Frenking, Christian Klixbull Jørgensen and the Nature of the Chemical Bond in HArF

http://www.springerlink.com/content/e57dnhpudynhw1yv/

[ Last edited by beefly on 2011-5-4 at 09:27 ]

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