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应助: 0 (幼儿园)
金币: 727.1
红花: 3
帖子: 180
在线: 119小时
虫号: 1342077
注册: 2011-07-10
性别: MM
专业: 理论和计算化学

[求助] ADF能量分解

计算开壳层配合物的能量分解，前面两个片段算完后，EuL老出现 INCONSISTENT FRAGMENT OCCUPATIONS的错误，自己改了很多次还是不对，下面是我的输入文件，刚学ADF，很多都不懂。请各位大神帮帮忙！
#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
TITLE Eu fragment

ATOMS
1 Eu    5.127920348000    1.902897507000    1.040358508000
END

GUIBONDS
END

SYMMETRY NOSYM

CHARGE 3 6

UNRESTRICTED

BASIS
type TZP
core Small
createoutput None
END

XC
GGA Becke Perdew
END

SAVE  TAPE21 TAPE13

FULLSCF
INTEGRATION 5.0
NOPRINT LOGFILE

eor
mv TAPE13 Eu.t13
mv TAPE21 Eu.t21
mv logfile Eu.logfile

#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
TITLE L fragment

ATOMS
1 P    2.383333440000    2.758331277000    -1.075838686000
2 O    3.441035744000    1.896748531000    -0.321820735700
3 O    3.126813339000    3.155118298000    -2.417349031000
4 O    1.835359867000    3.904186874000    -0.275557979200
5 O    1.211905729000    1.763264729000    -1.551421182000
6 C    -0.080387868260    1.659922083000    -0.918897184500
7 C    -1.159238851000    1.612983174000    -2.033032091000
8 H    -0.097640848030    0.723540208000    -0.354404127700
9 C    -2.527448795000    1.755726897000    -1.276776534000
10 H    -1.009450268000    2.502700841000    -2.654060565000
11 C    -3.720844124000    1.847216394000    -2.231466910000
12 H    -2.481883909000    2.657600787000    -0.659146154200
13 H    -2.652181971000    0.901724484500    -0.603409822700
14 H    -3.582537747000    2.647217388000    -2.964587322000
15 H    -3.862031489000    0.913114607900    -2.777656679000
16 C    2.488923015000    3.973282852000    -3.457075275000
17 C    3.507070804000    4.240353600000    -4.563067280000
18 H    2.142843817000    4.903045548000    -2.997394182000
19 H    1.633825693000    3.412249100000    -3.838870884000
20 C    2.737182097000    4.881910746000    -5.749154263000
21 C    3.566346357000    5.114955936000    -7.013740932000
22 H    2.305120376000    5.834526180000    -5.418291736000
23 H    1.893016289000    4.228152386000    -6.000635104000
24 H    4.348577273000    5.857380960000    -6.830881541000
25 H    4.067150699000    4.186999140000    -7.312695416000
26 C    -5.023934919000    2.148291404000    -1.412023686000
27 C    -6.230542512000    2.210217236000    -2.349863816000
28 H    -4.899996487000    3.094865045000    -0.879364208800
29 H    -5.153426082000    1.362416496000    -0.662800832800
30 H    -6.393804239000    1.265855716000    -2.873275953000
31 H    -6.138065931000    3.008967631000    -3.089030184000
32 C    2.693646849000    5.609782897000    -8.194821671000
33 C    3.516631364000    5.857407428000    -9.457230869000
34 H    2.182574185000    6.530363185000    -7.891648857000
35 H    1.914148559000    4.866659368000    -8.394824710000
36 H    4.014411522000    4.946661462000    -9.801769458000
37 H    4.280510805000    6.623436726000    -9.298651007000
38 H    3.885160527000    3.263367451000    -4.887445628000
39 C    4.688390667000    5.091612121000    -4.046797230000
40 C    6.048289869000    4.753301945000    -4.665351570000
41 H    4.765337632000    4.953338558000    -2.961789887000
42 H    4.460632090000    6.153595962000    -4.195926092000
43 H    6.834877366000    5.386569177000    -4.246962065000
44 H    6.317868415000    3.710086696000    -4.473006586000
45 H    6.058775423000    4.895959666000    -5.747559229000
46 C    -1.028173951000    0.349516184000    -2.892011692000
47 C    -1.410487560000    0.508063244100    -4.365089747000
48 H    -1.593894869000    -0.468652660600    -2.429670933000
49 H    0.022097246190    0.029597081450    -2.856703725000
50 H    -1.251506677000    -0.426324614000    -4.906672394000
51 H    -2.458929066000    0.788366085100    -4.494315132000
52 H    -0.804737897200    1.280758002000    -4.847933177000
53 P    3.833031921000    5.028756226000    2.386132691000
54 O    2.892518589000    5.603500098000    1.285017328000
55 O    4.608369015000    6.239870269000    3.002613559000
56 O    3.049236864000    4.359186946000    3.571775733000
57 C    2.096207409000    5.094095014000    4.439164643000
58 C    1.522308612000    4.128242948000    5.466381476000
59 H    2.651262045000    5.905901445000    4.913218222000
60 H    1.319693157000    5.505148185000    3.791953061000
61 C    0.373104562500    4.867366603000    6.191800642000
62 H    1.090224308000    3.287676474000    4.907782275000
63 C    -0.422369825700    4.031583658000    7.201892737000
64 H    -0.324992186800    5.252918889000    5.438035386000
65 H    0.785673867000    5.745939827000    6.704319466000
66 H    -0.793542090800    3.120367407000    6.716141256000
67 H    0.228597411000    3.706186919000    8.019935975000
68 C    5.267257374000    7.321022299000    2.238238759000
69 C    5.662609592000    8.427304806000    3.209768730000
70 H    4.561996620000    7.671983180000    1.482193098000
71 C    6.586919233000    9.404817087000    2.433369143000
72 C    7.195546645000    10.528573580000    3.274401906000
73 H    6.022126092000    9.842952376000    1.601025065000
74 H    7.402071956000    8.822778699000    1.984826996000
75 H    6.414905462000    11.200816400000    3.642258442000
76 H    7.700402631000    10.111038590000    4.152874159000
77 C    -1.610381721000    4.804977946000    7.796247703000
78 C    -2.405986313000    3.984968736000    8.813896090000
79 H    -2.272949456000    5.127174863000    6.984315556000
80 H    -1.239452075000    5.720774313000    8.270939961000
81 H    -1.779866706000    3.680482183000    9.657521704000
82 H    -2.819299015000    3.078788002000    8.360822474000
83 C    8.216970072000    11.368354580000    2.465738491000
84 C    8.814293447000    12.505688380000    3.290663744000
85 H    7.715305156000    11.769988990000    1.578250791000
86 H    9.012931815000    10.706434440000    2.107197384000
87 H    9.346284300000    12.132592300000    4.170318869000
88 H    8.046709040000    13.206743730000    3.629280181000
89 H    6.252704326000    7.955415566000    4.004507777000
90 C    4.422544852000    9.106335280000    3.836329240000
91 C    4.593903869000    9.525886111000    5.299087329000
92 H    3.575082485000    8.414082705000    3.779094812000
93 H    4.138867390000    9.971673591000    3.226546128000
94 H    3.682062654000    9.994280592000    5.677088420000
95 H    4.813777779000    8.660664086000    5.931736391000
96 H    5.407234449000    10.242319410000    5.431600727000
97 H    2.438066297000    4.950284446000    0.641607505000
98 O    4.757321810000    3.922838660000    1.837736092000
99 C    2.622736797000    3.589345885000    6.412897222000
100 C    2.456078839000    2.118278091000    6.810275832000
101 H    2.658586804000    4.214458624000    7.311583275000
102 H    3.598283434000    3.703540454000    5.929230050000
103 H    3.258976632000    1.803294841000    7.481176258000
104 H    1.509821046000    1.932525364000    7.320840456000
105 H    2.484140181000    1.469041085000    5.928381836000
106 H    -0.225361889700    2.509069790000    -0.251419510200
107 H    6.142422582000    6.881329989000    1.756335044000
108 H    9.534824750000    13.072618360000    2.690142585000
109 H    -3.241900248000    4.563366112000    9.215632254000
110 H    -7.126105612000    2.417106426000    -1.747498885000
111 H    2.868576617000    6.202667127000    -10.270685090000
END

GUIBONDS
1 1 4 2.0
2 1 2 1.0
3 1 3 1.0
4 1 5 1.0
5 100 103 1.0
6 99 100 1.0
7 3 16 1.0
8 5 6 1.0
9 6 106 1.0
10 6 8 1.0
11 6 7 1.0
12 7 10 1.0
13 7 46 1.0
14 7 9 1.0
15 9 12 1.0
16 9 13 1.0
17 9 11 1.0
18 11 15 1.0
19 11 14 1.0
20 11 26 1.0
21 16 19 1.0
22 16 18 1.0
23 16 17 1.0
24 17 38 1.0
25 17 39 1.0
26 17 20 1.0
27 20 23 1.0
28 20 22 1.0
29 20 21 1.0
30 21 24 1.0
31 21 25 1.0
32 21 32 1.0
33 26 28 1.0
34 26 29 1.0
35 26 27 1.0
36 27 30 1.0
37 27 31 1.0
38 27 110 1.0
39 32 35 1.0
40 32 34 1.0
41 32 33 1.0
42 33 37 1.0
43 33 36 1.0
44 33 111 1.0
45 39 42 1.0
46 39 41 1.0
47 39 40 1.0
48 40 45 1.0
49 40 43 1.0
50 40 44 1.0
51 46 48 1.0
52 46 49 1.0
53 46 47 1.0
54 47 50 1.0
55 47 51 1.0
56 47 52 1.0
57 53 98 1.0
58 53 54 1.0
59 53 55 1.0
60 53 56 1.0
61 100 105 1.0
62 54 97 1.0
63 55 68 1.0
64 56 57 1.0
65 57 60 1.0
66 57 59 1.0
67 57 58 1.0
68 58 62 1.0
69 58 61 1.0
70 58 99 1.0
71 61 64 1.0
72 61 65 1.0
73 61 63 1.0
74 63 67 1.0
75 63 66 1.0
76 63 77 1.0
77 68 107 1.0
78 68 70 1.0
79 68 69 1.0
80 69 89 1.0
81 69 90 1.0
82 69 71 1.0
83 71 73 1.0
84 71 74 1.0
85 71 72 1.0
86 72 75 1.0
87 72 76 1.0
88 72 83 1.0
89 77 80 1.0
90 77 79 1.0
91 77 78 1.0
92 78 109 1.0
93 78 81 1.0
94 78 82 1.0
95 83 86 1.0
96 83 85 1.0
97 83 84 1.0
98 84 88 1.0
99 84 87 1.0
100 84 108 1.0
101 90 92 1.0
102 90 93 1.0
103 90 91 1.0
104 91 96 1.0
105 91 94 1.0
106 91 95 1.0
107 100 104 1.0
108 99 102 1.0
109 99 101 1.0
END

SYMMETRY NOSYM

CHARGE -1

BASIS
type TZP
core Small
createoutput None
END

XC
GGA Becke Perdew
END

SAVE  TAPE21 TAPE13

FULLSCF
INTEGRATION 5.0
NOPRINT LOGFILE

eor
mv TAPE13 L.t13
mv TAPE21 L.t21
mv logfile L.logfile

#! /bin/sh

# dependency: C:/Users/dell/Desktop/frag-EuL.Eu frag-EuL.Eu.t21
# dependency: C:/Users/dell/Desktop/frag-EuL.L frag-EuL.L.t21
# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 P    2.383333440000    2.758331277000    -1.075838686000  f=L b=L
2 O    3.441035744000    1.896748531000    -0.321820735700  f=L b=L
3 O    3.126813339000    3.155118298000    -2.417349031000  f=L b=L
4 O    1.835359867000    3.904186874000    -0.275557979200  f=L b=L
5 O    1.211905729000    1.763264729000    -1.551421182000  f=L b=L
6 C    -0.080387868260    1.659922083000    -0.918897184500  f=L b=L
7 C    -1.159238851000    1.612983174000    -2.033032091000  f=L b=L
8 H    -0.097640848030    0.723540208000    -0.354404127700  f=L b=L
9 C    -2.527448795000    1.755726897000    -1.276776534000  f=L b=L
10 H    -1.009450268000    2.502700841000    -2.654060565000  f=L b=L
11 C    -3.720844124000    1.847216394000    -2.231466910000  f=L b=L
12 H    -2.481883909000    2.657600787000    -0.659146154200  f=L b=L
13 H    -2.652181971000    0.901724484500    -0.603409822700  f=L b=L
14 H    -3.582537747000    2.647217388000    -2.964587322000  f=L b=L
15 H    -3.862031489000    0.913114607900    -2.777656679000  f=L b=L
16 C    2.488923015000    3.973282852000    -3.457075275000  f=L b=L
17 C    3.507070804000    4.240353600000    -4.563067280000  f=L b=L
18 H    2.142843817000    4.903045548000    -2.997394182000  f=L b=L
19 H    1.633825693000    3.412249100000    -3.838870884000  f=L b=L
20 C    2.737182097000    4.881910746000    -5.749154263000  f=L b=L
21 C    3.566346357000    5.114955936000    -7.013740932000  f=L b=L
22 H    2.305120376000    5.834526180000    -5.418291736000  f=L b=L
23 H    1.893016289000    4.228152386000    -6.000635104000  f=L b=L
24 H    4.348577273000    5.857380960000    -6.830881541000  f=L b=L
25 H    4.067150699000    4.186999140000    -7.312695416000  f=L b=L
26 C    -5.023934919000    2.148291404000    -1.412023686000  f=L b=L
27 C    -6.230542512000    2.210217236000    -2.349863816000  f=L b=L
28 H    -4.899996487000    3.094865045000    -0.879364208800  f=L b=L
29 H    -5.153426082000    1.362416496000    -0.662800832800  f=L b=L
30 H    -6.393804239000    1.265855716000    -2.873275953000  f=L b=L
31 H    -6.138065931000    3.008967631000    -3.089030184000  f=L b=L
32 C    2.693646849000    5.609782897000    -8.194821671000  f=L b=L
33 C    3.516631364000    5.857407428000    -9.457230869000  f=L b=L
34 H    2.182574185000    6.530363185000    -7.891648857000  f=L b=L
35 H    1.914148559000    4.866659368000    -8.394824710000  f=L b=L
36 H    4.014411522000    4.946661462000    -9.801769458000  f=L b=L
37 H    4.280510805000    6.623436726000    -9.298651007000  f=L b=L
38 H    3.885160527000    3.263367451000    -4.887445628000  f=L b=L
39 C    4.688390667000    5.091612121000    -4.046797230000  f=L b=L
40 C    6.048289869000    4.753301945000    -4.665351570000  f=L b=L
41 H    4.765337632000    4.953338558000    -2.961789887000  f=L b=L
42 H    4.460632090000    6.153595962000    -4.195926092000  f=L b=L
43 H    6.834877366000    5.386569177000    -4.246962065000  f=L b=L
44 H    6.317868415000    3.710086696000    -4.473006586000  f=L b=L
45 H    6.058775423000    4.895959666000    -5.747559229000  f=L b=L
46 C    -1.028173951000    0.349516184000    -2.892011692000  f=L b=L
47 C    -1.410487560000    0.508063244100    -4.365089747000  f=L b=L
48 H    -1.593894869000    -0.468652660600    -2.429670933000  f=L b=L
49 H    0.022097246190    0.029597081450    -2.856703725000  f=L b=L
50 H    -1.251506677000    -0.426324614000    -4.906672394000  f=L b=L
51 H    -2.458929066000    0.788366085100    -4.494315132000  f=L b=L
52 H    -0.804737897200    1.280758002000    -4.847933177000  f=L b=L
53 P    3.833031921000    5.028756226000    2.386132691000  f=L b=L
54 O    2.892518589000    5.603500098000    1.285017328000  f=L b=L
55 O    4.608369015000    6.239870269000    3.002613559000  f=L b=L
56 O    3.049236864000    4.359186946000    3.571775733000  f=L b=L
57 C    2.096207409000    5.094095014000    4.439164643000  f=L b=L
58 C    1.522308612000    4.128242948000    5.466381476000  f=L b=L
59 H    2.651262045000    5.905901445000    4.913218222000  f=L b=L
60 H    1.319693157000    5.505148185000    3.791953061000  f=L b=L
61 C    0.373104562500    4.867366603000    6.191800642000  f=L b=L
62 H    1.090224308000    3.287676474000    4.907782275000  f=L b=L
63 C    -0.422369825700    4.031583658000    7.201892737000  f=L b=L
64 H    -0.324992186800    5.252918889000    5.438035386000  f=L b=L
65 H    0.785673867000    5.745939827000    6.704319466000  f=L b=L
66 H    -0.793542090800    3.120367407000    6.716141256000  f=L b=L
67 H    0.228597411000    3.706186919000    8.019935975000  f=L b=L
68 C    5.267257374000    7.321022299000    2.238238759000  f=L b=L
69 C    5.662609592000    8.427304806000    3.209768730000  f=L b=L
70 H    4.561996620000    7.671983180000    1.482193098000  f=L b=L
71 C    6.586919233000    9.404817087000    2.433369143000  f=L b=L
72 C    7.195546645000    10.528573580000    3.274401906000  f=L b=L
73 H    6.022126092000    9.842952376000    1.601025065000  f=L b=L
74 H    7.402071956000    8.822778699000    1.984826996000  f=L b=L
75 H    6.414905462000    11.200816400000    3.642258442000  f=L b=L
76 H    7.700402631000    10.111038590000    4.152874159000  f=L b=L
77 C    -1.610381721000    4.804977946000    7.796247703000  f=L b=L
78 C    -2.405986313000    3.984968736000    8.813896090000  f=L b=L
79 H    -2.272949456000    5.127174863000    6.984315556000  f=L b=L
80 H    -1.239452075000    5.720774313000    8.270939961000  f=L b=L
81 H    -1.779866706000    3.680482183000    9.657521704000  f=L b=L
82 H    -2.819299015000    3.078788002000    8.360822474000  f=L b=L
83 C    8.216970072000    11.368354580000    2.465738491000  f=L b=L
84 C    8.814293447000    12.505688380000    3.290663744000  f=L b=L
85 H    7.715305156000    11.769988990000    1.578250791000  f=L b=L
86 H    9.012931815000    10.706434440000    2.107197384000  f=L b=L
87 H    9.346284300000    12.132592300000    4.170318869000  f=L b=L
88 H    8.046709040000    13.206743730000    3.629280181000  f=L b=L
89 H    6.252704326000    7.955415566000    4.004507777000  f=L b=L
90 C    4.422544852000    9.106335280000    3.836329240000  f=L b=L
91 C    4.593903869000    9.525886111000    5.299087329000  f=L b=L
92 H    3.575082485000    8.414082705000    3.779094812000  f=L b=L
93 H    4.138867390000    9.971673591000    3.226546128000  f=L b=L
94 H    3.682062654000    9.994280592000    5.677088420000  f=L b=L
95 H    4.813777779000    8.660664086000    5.931736391000  f=L b=L
96 H    5.407234449000    10.242319410000    5.431600727000  f=L b=L
97 H    2.438066297000    4.950284446000    0.641607505000  f=L b=L
98 O    4.757321810000    3.922838660000    1.837736092000  f=L b=L
99 C    2.622736797000    3.589345885000    6.412897222000  f=L b=L
100 C    2.456078839000    2.118278091000    6.810275832000  f=L b=L
101 H    2.658586804000    4.214458624000    7.311583275000  f=L b=L
102 H    3.598283434000    3.703540454000    5.929230050000  f=L b=L
103 H    3.258976632000    1.803294841000    7.481176258000  f=L b=L
104 H    1.509821046000    1.932525364000    7.320840456000  f=L b=L
105 H    2.484140181000    1.469041085000    5.928381836000  f=L b=L
106 H    -0.225361889700    2.509069790000    -0.251419510200  f=L b=L
107 H    6.142422582000    6.881329989000    1.756335044000  f=L b=L
108 Eu    5.127920348000    1.902897507000    1.040358508000  f=Eu b=Eu
109 H    -3.241900248000    4.563366112000    9.215632254000  f=L b=L
110 H    -7.126105612000    2.417106426000    -1.747498885000  f=L b=L
111 H    2.868576617000    6.202667127000    -10.270685090000  f=L b=L
112 H    9.534824750000    13.072618360000    2.690142585000  f=L b=L
END

GUIBONDS
1 1 4 2.0
2 1 2 1.0
3 1 3 1.0
4 1 5 1.0
5 100 103 1.0
6 2 108 1.0
7 3 16 1.0
8 5 6 1.0
9 6 106 1.0
10 6 8 1.0
11 6 7 1.0
12 7 10 1.0
13 7 46 1.0
14 7 9 1.0
15 9 12 1.0
16 9 13 1.0
17 9 11 1.0
18 11 15 1.0
19 11 14 1.0
20 11 26 1.0
21 16 19 1.0
22 16 18 1.0
23 16 17 1.0
24 17 38 1.0
25 17 39 1.0
26 17 20 1.0
27 20 23 1.0
28 20 22 1.0
29 20 21 1.0
30 21 24 1.0
31 21 25 1.0
32 21 32 1.0
33 26 28 1.0
34 26 29 1.0
35 26 27 1.0
36 27 30 1.0
37 27 31 1.0
38 27 110 1.0
39 32 35 1.0
40 32 34 1.0
41 32 33 1.0
42 33 37 1.0
43 33 36 1.0
44 33 111 1.0
45 39 42 1.0
46 39 41 1.0
47 39 40 1.0
48 40 45 1.0
49 40 43 1.0
50 40 44 1.0
51 46 48 1.0
52 46 49 1.0
53 46 47 1.0
54 47 50 1.0
55 47 51 1.0
56 47 52 1.0
57 53 98 1.0
58 53 54 1.0
59 53 55 1.0
60 53 56 1.0
61 100 105 1.0
62 54 97 1.0
63 55 68 1.0
64 56 57 1.0
65 57 60 1.0
66 57 59 1.0
67 57 58 1.0
68 58 62 1.0
69 58 61 1.0
70 58 99 1.0
71 61 64 1.0
72 61 65 1.0
73 61 63 1.0
74 63 67 1.0
75 63 66 1.0
76 63 77 1.0
77 68 107 1.0
78 68 70 1.0
79 68 69 1.0
80 69 89 1.0
81 69 90 1.0
82 69 71 1.0
83 71 73 1.0
84 71 74 1.0
85 71 72 1.0
86 72 75 1.0
87 72 76 1.0
88 72 83 1.0
89 77 80 1.0
90 77 79 1.0
91 77 78 1.0
92 78 109 1.0
93 78 81 1.0
94 78 82 1.0
95 83 86 1.0
96 83 85 1.0
97 83 84 1.0
98 84 88 1.0
99 84 87 1.0
100 84 112 1.0
101 90 92 1.0
102 90 93 1.0
103 90 91 1.0
104 91 96 1.0
105 91 94 1.0
106 91 95 1.0
107 98 108 1.0
108 99 102 1.0
109 99 101 1.0
110 99 100 1.0
111 100 104 1.0
END

SYMMETRY NOSYM

CHARGE 2 6

UNRESTRICTED

BASIS
type TZP
core Small
createoutput None
END

XC
GGA Becke Perdew
END

Fragments
Eu Eu.t21
L  L.t21
end
SAVE  TAPE21 TAPE13

Fragoccupations
Eu
  A 10//4
Subend
L
  A 178//178
Subend
End

FULLSCF
INTEGRATION 5.0
NOPRINT LOGFILE

eor

mv TAPE13 EuL.t13
mv TAPE21 EuL.t21
mv logfile EuL.logfile

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