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achuner

金虫 (小有名气)

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注册: 2007-03-02
专业: 大气化学

[交流] 【求助】请教高斯计算中能量校正的问题

初学高斯，想进行能量校正，请问我的操作是否正确？

下面是H2O计算out文件的部分内容：

Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:

1
2
3

A1
A1
B2

Frequencies --
1613.2798
3881.7625
3990.2135

Red. masses --
1.0826

1.0452
1.0823

Frc consts
--
1.6602
9.2791
10.1530

IR Inten
--
67.8281
12.7620
62.8282

Atom AN
X
Y
Z
X
Y
Z
X

Y
Z

1
8
0.00
0.00
0.07
0.00
0.00
0.05
0.00
0.07
0.00

2
1
0.00
-0.43
-0.56
0.00
0.58
-0.40
0.00
-0.56
0.43

3
1
0.00
0.43
-0.56
0.00
-0.58
-0.40
0.00
-0.56
-0.43

-------------------

- Thermochemistry -

-------------------

Temperature
298.150 Kelvin.
Pressure
1.00000 Atm.

Atom
1 has atomic number
8 and mass
15.99491

Atom
2 has atomic number
1 and mass
1.00783

Atom
3 has atomic number
1 and mass
1.00783

Molecular mass:
18.01056 amu.

Principal axes and moments of inertia in atomic units:

1
2
3

EIGENVALUES --
2.17514
4.15411
6.32926

X
0.00000
0.00000
1.00000

Y
1.00000
0.00000
0.00000

Z
0.00000
1.00000
0.00000

This molecule is an asymmetric top.

Rotational symmetry number
2.

Rotational temperatures (Kelvin)
39.81982
20.85013
13.68467

Rotational constants (GHZ):
829.71138
434.44674
285.14265

Zero-point vibrational energy
56734.4 (Joules/Mol)

13.55985 (Kcal/Mol)

Vibrational temperatures:
2321.15
5584.98
5741.02

(Kelvin)

Zero-point correction=
0.021609 (Hartree/Particle)

Thermal correction to Energy=
0.024445

Thermal correction to Enthalpy=
0.025389

Thermal correction to Gibbs Free Energy=
0.003979

Sum of electronic and zero-point Energies=
-76.413073

Sum of electronic and thermal Energies=
-76.410237

Sum of electronic and thermal Enthalpies=
-76.409293

Sum of electronic and thermal Free Energies=
-76.430703

E (Thermal)
CV
S

KCal/Mol
Cal/Mol-Kelvin
Cal/Mol-Kelvin

Total
15.339
6.012
45.062

Electronic
0.000
0.000

0.000

Translational
0.889
2.981
34.608

Rotational
0.889
2.981
10.446

Vibrational
13.562
0.050
0.007

Q
Log10(Q)
Ln(Q)

Total Bot
0.147901D-01
-1.830028
-4.213794

Total V=0
0.128648D+09
8.109403
18.672590

Vib (Bot)
0.115014D-09
-9.939250
-22.885968

Vib (V=0)
0.100042D+01

0.000181
0.000416

Electronic
0.100000D+01
0.000000
0.000000

Translational
0.300432D+07
6.477746
14.915562

Rotational
0.428032D+02
1.631476
3.756612

***** Axes restored to original set *****

-------------------------------------------------------------------

Center
Atomic
Forces (Hartrees/Bohr)

Number
Number
X
Y
Z

-------------------------------------------------------------------

1
8
-0.000000193
0.000000000
-0.000000136

2
1
0.000000105
0.000000000
0.000000056

3
1
0.000000088
0.000000000
0.000000080

-------------------------------------------------------------------

Cartesian Forces:
Max
0.000000193 RMS
0.000000097

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Internal
Forces:
Max
0.000000186 RMS
0.000000118

Search for a local minimum.

Step number
1 out of a maximum of
2

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Second derivative matrix not updated -- analytic derivatives used.

The second derivative matrix:

R1
R2
A1

R1
0.55672

R2
-0.00588
0.55672

A1
0.02929
0.02929
0.15377

Eigenvalues ---
0.14950
0.55511
0.56260

Angle between quadratic step and forces=
90.00 degrees.

Linear search not attempted -- first point.

Iteration
1 RMS(Cart)=
0.00000067 RMS(Int)=
0.00000000

Variable
Old X
-DE/DX
Delta X
Delta X
Delta X
New X

(Linear)
(Quad)
(Total)

R1
1.80999
0.00000
0.00000
0.00000
0.00000
1.80999

R2
1.80999
0.00000
0.00000
0.00000
0.00000
1.80999

A1
1.83194
0.00000
0.00000
0.00000
0.00000
1.83193

Item
Value
Threshold
Converged?

Maximum Force
0.000000
0.000015
YES

RMS
Force
0.000000
0.000010
YES

Maximum Displacement
0.000001
0.000060
YES

RMS
Displacement
0.000001
0.000040
YES

Predicted change in Energy=-1.293968D-13

Optimization completed.

-- Stationary point found.

----------------------------

!
Optimized Parameters
!

! (Angstroms and Degrees)
!

--------------------------
--------------------------

! Name
Definition
Value
Derivative Info.
!

--------------------------------------------------------------------------------

! R1
R(1,2)

0.9578
-DE/DX =
0.0
!

! R2
R(1,3)
0.9578
-DE/DX =
0.0
!

! A1
A(2,1,3)
104.9622
-DE/DX =
0.0
!

--------------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1|1|UNPC-UNK|Freq|RmPW1PW91|6-311+G(d,p)|H2O1|PCUSER|14-Sep-2009|0||#N

GEOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RMPW1PW91/6-311+G(D,P) FRE

Q||Title Card Required||0,1|O,-0.0952734031,0.,-0.0673325842|H,-0.0573

541316,0.,0.8897195459|H,0.8195413565,0.,-0.3510588722||Version=x86-Wi

n32-G03RevB.03|State=1-A1|HF=-76.4346818|RMSD=1.110e-010|RMSF=9.664e-0

08|Dipole=0.6952636,0.,0.4913637|DipoleDeriv=-0.430751,0.,0.0776326,0.

,-0.7723616,0.,0.0776326,0.,-0.4857332,0.2777636,0.,-0.0837002,0.,0.38

61808,0.,-0.038118,0.,0.1804785,0.1529874,0.,0.0060676,0.,0.3861808,0.

,-0.0395146,0.,0.3052547|Polar=7.0700986,0.,6.5393675,-0.681324,0.,7.5

526376|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.54534068,0.,-0.00012431,-0.

11480464,0.,0.62664959,-0.04445742,0.,-0.05313401,0.04643966,0.,0.0000

6215,0.,0.,-0.00009869,0.00630978,0.,-0.54153772,0.00406631,0.,0.55722

138,-0.50088326,0.,0.16793865,-0.00198225,0.,-0.01037609,0.50286551,0.

,0.00006215,0.,0.,0.00003654,0.,0.,-0.00009869,0.10849486,0.,-0.085111

87,0.04906770,0.,-0.01568366,-0.15756256,0.,0.10079554||0.00000019,0.,

0.00000014,-0.00000011,0.,-0.00000006,-0.00000009,0.,-0.00000008|||@

进行能量校正我按以下步骤操作，请问对吗？请高手指导！谢谢。

水分子的能量校正步骤：
1.计算结果中，读取能量：HF=-76.4346818
2.读取零点能：Zero-point correction= 0.021609
3.如果不考虑校正因子：校正后的能量E=-76.4346818+0.021609=-76.413073
当考虑ZPE校正因子时：校正后的能量E=-76.4346818+0.021609*0.9580=-76.413980

[ Last edited by fegg7502 on 2009-9-15 at 23:34 ]

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