PMTheterodimer距離依存性結果

From Ecal

Jump to: navigation, search

Contents

mixing

HF/S1

HCl/S1


BN/S3

CH/S2

CN/S2

CO/S1


NH/S3


LiO/S2


LiF/S1

BeO/S3

軸対称として計算した結果。

基底状態が軸対称ではないとして計算した結果。

OH/S2


NaBr/S1

NaCl/S1

NaH/S1

NaO/S2

MgO/s3


AlH/S1

AlO/S1

re_gaussian=1.65163Ang

SiN/s2

re_gaussian=1.66697Ang


SiO/S1

SiP/S2

gaussianの方を再計算する必要あり。

SH/S2


SC/s1

re_gaussian=1.55288Ang

  • sym=E

  • cell=15Ang^3

PO/S4

ClO/S1

KH/s1

ATOM=K     PZ= 0 13.9      P= 0 4.3 

KH/S1/lo+sp

ATOM=K PZ= 13.9 13.9      P= 4.3 4.3 

KC/s4

KC/S4/lo+sp

SPEC ATOM=K PZ=13.9 13.9 P=4.3 4.3

KO/S2

re_gaussian=2.17728Ang

KO/S2/lo+sp

ATOM=K     PZ= 13.9 13.9      P= 4.3 4.3 

r大はやり直し。

KCl/S1

KCl/S1/lo+sp

  ATOM=K   PZ= 13.9 13.9      P= 4.3 4.3 

KBr/S1

re_gaussian=2.8364Ang.

  • cell=15Ang^3

KBr/lo+sp/S1

ATOM=K     PZ= 13.9 13.9      P= 4.3 4.3 

CaO/S1

ATOM=Ca     PZ= 0 13.9      P= 0 4.3 

  • 15Ang^3

CaO/S1/lo+sp

SPEC ATOM=Ca PZ=13.9 13.9 P=4.3 4.3

ScH/s3

ATOM=Sc /*no PZ= and P=*/

gaussianはtwo statesあり。要再計算。

ScH/S3/lo+p

SPEC ATOM=Sc PZ=0 13.9 P=0 4.3 

ScH/S3/lo+sp

ATOM=Sc     PZ= 13.9 13.9      P= 4.3 4.3

ScO/s2/lo+sp

ATOM=Sc PZ=13.8 13.8 P=4.3 4.3

ScO/S2/lo+sp,PZ=13.9

ATOM=Sc PZ=13.9 13.9 P=4.3 4.3

TiH/s4/lo+p

SPEC ATOM=Ti PZ=0 13.8 P=0 4.2  MMOM=0 0 1 0

TiO/S3/lo+p

CrH/S6/lo+p

ATOM=Cr     PZ= 0 13.8      P= 0 4.2 

CrO/S5/lo+p

VH/S5/lo+sp

VO/S4/lo+sp

ATOM=V      PZ= 13.8 13.8      P= 4.2 4.2 

ATOM=V      PZ= 13.8 13.8  

VO/S4/lo+sp,PZ=13.9

ATOM=V  PZ= 13.9 13.9      P= 4.2 4.2 

MnH/S5/PZ=13.8/lo+p

SPEC ATOM=Mn MMOM=0 0 2 0  PZ=0 13.8

MnH/S5/PZ=13.9/lo+p

SPEC ATOM=Mn MMOM=0 0 2 0  PZ=0 13.9

MnH/S5/lo+sp

ATOM=Mn      PZ= 13.8 13.8      P= 4.2 4.2 

re_gaussian=1.59011ang

MnO/S6/PZ=13.8/lo+p

SPEC ATOM=Mn  PZ=0 13.8 

MnO/S6/PZ=13.9/lo+p

SPEC ATOM=Mn  PZ=0 13.9

MnO/S6/PZ=3.8/lo+sp

SPEC ATOM=Mn  PZ=3.8 3.8 

MnO/s6/PZ=13.8/lo+sp

SPEC ATOM=Mn MMOM=0 0 2 0  PZ=13.8 13.8 

FeO/S5

SPEC ATOM=Fe /*no PZ= and P=*/

FeH/S4

同じS4の別の状態もあるらしい。要再計算。

FeN/S4

PZ= none

FeN/S4/PZ=13.8/lo+p

ATOM=Fe     PZ= 0 13.8      P= 0 4.3 

FeN/S4/PZ=13.9/lo+p

ATOM=Fe     PZ= 0 13.9      P= 0 4.3 

FeN/S4/PZ=3.9/lo+p

ATOM=Fe     PZ= 0 3.9 

FeN/S4/PZ=3.8/lo+p

ATOM=Fe     PZ= 0 3.8

FeP/S4

FeS/S5

CoH/S3

SPEC ATOM=Co /*no PZ= and P=*/

CoO/S4

CoO/lo+p,PZ=13.8/S4

SPEC ATOM=Co PZ=0 13.8 P=0 4.3

CoO/lo+p,PZ=13.9/S4

SPEC ATOM=Co PZ=0 13.9 P=0 4.3

CoO/lo+p,PZ=3.8/S4

SPEC ATOM=Co PZ=0 3.8

CoO/lo+p,PZ=3.9/S4

SPEC ATOM=Co PZ=0 3.9

NiH/S2

ATOM=Ni /*no PZ and P*/

NiO/S3

CuH/S2

ATOM=Cu /*no PZ and P*/

CuO/S2

CuO/S2/lo+p/PZ=3.9


CuO/S2/lo+p/PZ=13.9

ZnH/S2/lo+p

ATOM=Zn      PZ= 0 0 13.9      P= 0 0 4.2 

ZnO/S3/lo+p

GaAs/s3

re_gauusian=2.35206

SeC/s1

SeS/S3

Personal tools