1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
|
\section{Sample \inputdat\ file}
\begin{verbatim}
default: (
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Test input.dat for errors
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% check = true
check = false
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% System parameters and job title
%%%%%%%%%%%%%%%%%%%%%%%%%%%
memory = (50.0 MB)
label = "CH3 cc-pVTZ SCF"
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Choose wavefunction
%%%%%%%%%%%%%%%%%%%%%%%%%%%
wfn = scf
% wfn = mp2
% wfn = detci
% wfn = ccsd
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Derivative level
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% dertype = none
dertype = first
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Electronic structure info
%%%%%%%%%%%%%%%%%%%%%%%%%%%
% reference = rhf
reference = rohf
% reference = uhf
% reference = twocon
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Optimize geometry
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% opt = true
opt = true
nopt = 10
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Finite difference
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% disp = true
% ndisp = 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Scratch files
% note: you must change psiuser
% to your username
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
files: (
default: (
name = "ch3"
volume1 = "/tmp1/psiuser/"
volume2 = "/tmp2/psiuser/"
volume3 = "/tmp3/psiuser/"
volume4 = "/tmp4/psiuser/"
)
file32: ( nvolume = 1 volume1 = "./" )
)
)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% Section that generate file30
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
input: (
units = angstrom
basis = ccpvtz
zmat = (
(x)
(c 1 1.0)
(h 2 0.97 1 90.0)
(h 2 0.97 1 90.0 3 120.0)
(h 2 0.97 1 90.0 3 -120.0)
)
)
\end{verbatim}
\section{Sample \basisdat\ file}
\begin{verbatim}
basis: (
NITROGEN:t2pd = (
(S ( 13520. 0.000760)
( 1999. 0.006076)
( 440.0 0.032847)
( 120.9 0.132396)
( 38.47 0.393261)
( 13.46 0.546339))
(S ( 13.46 0.252036)
( 4.993 0.779385))
(S ( 1.569 1.000000))
(S ( 0.5800 1.000000))
(S ( 0.1923 1.000000))
(S ( 0.06742 1.000000))
(P ( 35.91 0.016916)
( 8.480 0.102200)
( 2.706 0.338134)
( 0.9921 0.669281))
(P ( 0.3727 1.000000))
(P ( 0.1346 1.000000))
(P ( 0.04959 1.000000))
(D ( 1.60 1.000000))
(D ( 0.40 1.000000))
)
HYDROGEN:t2pd = (
(S ( 33.64 0.025374)
( 5.058 0.189684)
( 1.147 0.852933))
(S ( 0.3211 1.0))
(S ( 0.1013 1.0))
(S ( 0.03016 1.0))
(P ( 1.50 1.0))
(P ( 0.375 1.0))
)
)
\end{verbatim}
|
