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Révision	bd842ce0d6cc6f412ee1eac1ec1998829e1cb601 (tree)
l'heure	2011-02-05 16:09:49
Auteur	Mikiya Fujii <mikiya.fujii@gmai...>
Commiter	Mikiya Fujii

Message de Log

Parameters for sulfer in ZINDO/S is modified.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@84 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

Modification

--- a/src/base/atoms/Atom.h

+++ b/src/base/atoms/Atom.h

		@@ -78,8 +78,8 @@ protected:
78	78	double bondingParameterSZindo; // Table 1 in [RZ_1976], table 1 in [HKLWNZ_1982], or table 3 in [AEZ_1986]
79	79	double bondingParameterDZindo; // Table 1 in [RZ_1976], table 1 in [HKLWNZ_1982], or table 3 in [AEZ_1986]
80	80	double coreCharge; // = Z_A in J. A. Pople book.
81		- double effectiveNuclearChargeK; // Table 1.5 in J. A. Pople book
82		- double effectiveNuclearChargeL; // Table 1.5 in J. A. Pople book
	81	+ double effectiveNuclearChargeK; // Table 1.5 in J. A. Pople book or table 1 in [HKLWNZ_1982]
	82	+ double effectiveNuclearChargeL; // Table 1.5 in J. A. Pople book or table 1 in [HKLWNZ_1982]
83	83	double effectiveNuclearChargeMsp; // Table 1.5 in J. A. Pople book
84	84	double effectiveNuclearChargeMd; // Table 1.5 in J. A. Pople book
85	85	int GetEffectivePrincipalQuantumNumber(ShellType shellType); // Table 1.4 in J. A. Pople book

		@@ -88,14 +88,14 @@ protected:
88	88	double zindoF0ss; // Table 1 in ref. [RZ_1976], Table 1 in [AEZ_1986], or Table 1 in [GD_1972]
89	89	double zindoF0sd; // Table 1 in [AEZ_1986]
90	90	double zindoF0dd; // Table 1 in [AEZ_1986]
91		- double zindoG1sp; // Table 3 in ref. [BZ_1979]
92		- double zindoF2pp; // Table 3 in ref. [BZ_1979]
93		- double zindoG2sd; // Table 3 in ref. [BZ_1979]
94		- double zindoG1pd; // Table 3 in ref. [BZ_1979]
95		- double zindoF2pd; // Table 3 in ref. [BZ_1979]
96		- double zindoG3pd; // Table 3 in ref. [BZ_1979]
97		- double zindoF2dd; // Table 3 in ref. [BZ_1979]
98		- double zindoF4dd; // Table 3 in ref. [BZ_1979]
	91	+ double zindoG1sp; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	92	+ double zindoF2pp; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	93	+ double zindoG2sd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	94	+ double zindoG1pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	95	+ double zindoF2pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	96	+ double zindoG3pd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	97	+ double zindoF2dd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
	98	+ double zindoF4dd; // Table 3 in ref. [BZ_1979] or table 1 in [HKLWNZ_1982]
99	99	double ionPotS; // Ionization potential, Table 4 in [BZ_1979]
100	100	double ionPotP; // Ionization potential, Table 4 in [BZ_1979]
101	101	double ionPotD; // Ionization potential, Table 4 in [BZ_1979]

--- a/src/base/atoms/Satom.h

+++ b/src/base/atoms/Satom.h

		@@ -39,22 +39,39 @@ Satom::Satom(double x, double y, double z) : Atom(x, y, z){
39	39	this->valenceShellType = m;
40	40	this->effectiveNuclearChargeK = 15.70;
41	41	this->effectiveNuclearChargeL = 11.85;
42		- this->effectiveNuclearChargeMsp = 5.45;
43		- this->effectiveNuclearChargeMd = 5.45;
	42	+ if(Parameters::GetInstance()->GetCurrentTheory() == ZINDOS){
	43	+ this->effectiveNuclearChargeMsp = 1.925*3.0;
	44	+ this->effectiveNuclearChargeMd = 1.731*3.0;
	45	+ }
	46	+ else{
	47	+ this->effectiveNuclearChargeMsp = 5.45;
	48	+ this->effectiveNuclearChargeMd = 5.45;
	49	+ }
44	50	this->numberValenceElectrons = 6;
45	51	this->indoG1 = 0.267708;
46	52	this->indoF2 = 0.17372;
47		- this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU();
	53	+ // the zindoF0ss for sulfer atoms are set to be equal
	54	+ // to the one (10.09eV) in "ORCA 2.8"( http://www.thch.uni-bonn.de/tc/orca/ ).
	55	+ this->zindoF0ss = 10.09 * Parameters::GetInstance()->GetEV2AU();
	56	+ //this->zindoF0ss = 8.96 * Parameters::GetInstance()->GetEV2AU();
48	57	this->zindoF0sd = 0.0;
49	58	this->zindoF0dd = 0.0;
50		- this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();
51		- this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();
52		- this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();
53		- this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();
54		- this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();
55		- this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();
56		- this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();
57		- this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();
	59	+ this->zindoG1sp = 3.10 * Parameters::GetInstance()->GetEV2AU();
	60	+ this->zindoF2pp = 4.57 * Parameters::GetInstance()->GetEV2AU();
	61	+ this->zindoG2sd = 3.25 * Parameters::GetInstance()->GetEV2AU();
	62	+ this->zindoG1pd = 4.31 * Parameters::GetInstance()->GetEV2AU();
	63	+ this->zindoF2pd = 3.45 * Parameters::GetInstance()->GetEV2AU();
	64	+ this->zindoG3pd = 2.57 * Parameters::GetInstance()->GetEV2AU();
	65	+ this->zindoF2dd = 3.55 * Parameters::GetInstance()->GetEV2AU();
	66	+ this->zindoF4dd = 2.31 * Parameters::GetInstance()->GetEV2AU();
	67	+ //this->zindoG1sp = 24807*Parameters::GetInstance()->GetKayser2AU();
	68	+ //this->zindoF2pp = 36600*Parameters::GetInstance()->GetKayser2AU();
	69	+ //this->zindoG2sd = 25972*Parameters::GetInstance()->GetKayser2AU();
	70	+ //this->zindoG1pd = 34486*Parameters::GetInstance()->GetKayser2AU();
	71	+ //this->zindoF2pd = 29173*Parameters::GetInstance()->GetKayser2AU();
	72	+ //this->zindoG3pd = 20587*Parameters::GetInstance()->GetKayser2AU();
	73	+ //this->zindoF2dd = 28411*Parameters::GetInstance()->GetKayser2AU();
	74	+ //this->zindoF4dd = 18529*Parameters::GetInstance()->GetKayser2AU();
58	75	this->ionPotS = 21.11 * Parameters::GetInstance()->GetEV2AU();
59	76	this->ionPotP = 12.39 * Parameters::GetInstance()->GetEV2AU();
60	77	this->ionPotD = 4.11 * Parameters::GetInstance()->GetEV2AU();

--- a/src/input.in

+++ b/src/input.in

		@@ -55,18 +55,18 @@ TRANSLATE_END
55	55	//GEOMETRY_END
56	56
57	57	// H2O
58		-GEOMETRY
59		- O 0.869272 0.767931 0.020109
60		- H 1.829272 0.767931 0.020109
61		- H 0.548818 1.672867 0.020109
62		-GEOMETRY_END
63		-
64		-// S2
65	58	//GEOMETRY
66		-// S 0.424528 0.741240 0.000000
67		-// S -1.353072 0.741240 0.000000
	59	+// O 0.869272 0.767931 0.020109
	60	+// H 1.829272 0.767931 0.020109
	61	+// H 0.548818 1.672867 0.020109
68	62	//GEOMETRY_END
69	63
	64	+// S2
	65	+GEOMETRY
	66	+ S 0.424528 0.741240 0.000000
	67	+ S -1.353072 0.741240 0.000000
	68	+GEOMETRY_END
	69	+
70	70	// s
71	71	//GEOMETRY
72	72	// S 0.0 0.0 1.0

		@@ -106,7 +106,7 @@ GEOMETRY_END
106	106	// C 0.0 1.369664 0.673854
107	107	//GEOMETRY_END
108	108
109		-// sh2
	109	+// h2s
110	110	//GEOMETRY
111	111	// S -0.559299 0.471698 0.000000
112	112	// H 0.750701 0.471698 0.000000

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