source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/ckpt_0clkskmlyp.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 5.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:09:03 2006
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
18
19 CLSCF::init: total charge = 0
20
21 Starting from core Hamiltonian guess
22
23 Using symmetric orthogonalization.
24 n(basis): 4 0 2 1
25 Maximum orthogonalization residual = 1.9104
26 Minimum orthogonalization residual = 0.344888
27 docc = [ 3 0 1 1 ]
28 nbasis = 7
29
30 Molecular formula H2O
31
32 The following keywords in "./ckpt_0clkskmlyp.in" were ignored:
33 mpqc:mole:reference
34
35 MPQC options:
36 matrixkit = <ReplSCMatrixKit>
37 filename = ./ckpt_0clkskmlyp
38 restart_file = ./ckpt_0clkskmlyp.ckpt
39 restart = no
40 checkpoint = yes
41 savestate = yes
42 do_energy = yes
43 do_gradient = no
44 optimize = no
45 write_pdb = no
46 print_mole = yes
47 print_timings = yes
48
49 SCF::compute: energy accuracy = 1.0000000e-06
50
51 nuclear repulsion energy = 9.1571164826
52
53 integral intermediate storage = 16350 bytes
54 integral cache = 15983202 bytes
55 Beginning iterations. Basis is STO-3G.
56 565 integrals
57 Total integration points = 4009
58 Integrated electron density error = 0.000223581688
59 iter 1 energy = -74.9023650493 delta = 7.47315e-01
60 565 integrals
61 Total integration points = 4009
62 Integrated electron density error = 0.000132726957
63 iter 2 energy = -75.1787862363 delta = 2.79838e-01
64 565 integrals
65 Total integration points = 11317
66 Integrated electron density error = 0.000020984902
67 iter 3 energy = -75.1908759586 delta = 5.02356e-02
68 565 integrals
69 Total integration points = 11317
70 Integrated electron density error = 0.000020565652
71 iter 4 energy = -75.1919047248 delta = 1.79132e-02
72 565 integrals
73 Total integration points = 24503
74 Integrated electron density error = -0.000001906137
75 iter 5 energy = -75.1919272121 delta = 2.94185e-03
76 565 integrals
77 Total integration points = 24503
78 Integrated electron density error = -0.000001911108
79 iter 6 energy = -75.1919280847 delta = 6.56668e-04
80 565 integrals
81 Total integration points = 46071
82 Integrated electron density error = 0.000001552076
83 iter 7 energy = -75.1919264055 delta = 4.06621e-06
84
85 HOMO is 1 B2 = -0.272916
86 LUMO is 4 A1 = 0.435364
87 SCF::compute_vector() Temporary checkpoint file failed to delete.
88
89 total scf energy = -75.1919264055
90
91 Value of the MolecularEnergy: -75.1919264055
92
93 Closed Shell Kohn-Sham (CLKS) Parameters:
94 Function Parameters:
95 value_accuracy = 1.113805e-07 (1.000000e-06) (computed)
96 gradient_accuracy = 0.000000e+00 (1.000000e-06)
97 hessian_accuracy = 0.000000e+00 (1.000000e-04)
98
99 Molecule:
100 Molecular formula: H2O
101 molecule<Molecule>: (
102 symmetry = c2v
103 unit = "angstrom"
104 { n atoms geometry }={
105 1 O [ 0.0000000000 0.0000000000 0.3693729400]
106 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
107 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
108 }
109 )
110 Atomic Masses:
111 15.99491 1.00783 1.00783
112
113 Electronic basis:
114 GaussianBasisSet:
115 nbasis = 7
116 nshell = 4
117 nprim = 12
118 name = "STO-3G"
119 SCF Parameters:
120 maxiter = 100
121 density_reset_frequency = 10
122 level_shift = 0.000000
123
124 CLSCF Parameters:
125 charge = 0
126 ndocc = 5
127 docc = [ 3 0 1 1 ]
128
129 Functional:
130 Standard Density Functional: KMLYP
131 Sum of Functionals:
132 +0.5570000000000001 Hartree-Fock Exchange
133 +0.4430000000000000
134 Object of type SlaterXFunctional
135 +0.5520000000000000
136 Object of type VWN1LCFunctional
137 +0.4480000000000000
138 Object of type LYPCFunctional
139 Integrator:
140 RadialAngularIntegrator:
141 Pruned fine grid employed
142 CPU Wall
143mpqc: 0.72 0.72
144 calc: 0.69 0.69
145 vector: 0.69 0.69
146 density: 0.00 0.00
147 evals: 0.00 0.00
148 extrap: 0.01 0.00
149 fock: 0.64 0.65
150 accum: 0.00 0.00
151 init pmax: 0.00 0.00
152 integrate: 0.64 0.63
153 local data: 0.00 0.00
154 setup: 0.00 0.00
155 start thread: 0.00 0.00
156 stop thread: 0.00 0.00
157 sum: 0.00 0.00
158 symm: 0.00 0.00
159 input: 0.03 0.03
160
161 End Time: Tue Feb 21 01:09:04 2006
162
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