File: file11.ref

package info (click to toggle)
psicode 3.4.0-6
  • links: PTS, VCS
  • area: main
  • in suites: bookworm, bullseye, buster, stretch
  • size: 46,416 kB
  • ctags: 18,563
  • sloc: cpp: 291,425; ansic: 12,788; fortran: 10,489; perl: 3,206; sh: 2,702; makefile: 2,205; ruby: 2,178; yacc: 110; lex: 53
file content (88 lines) | stat: -rw-r--r-- 6,501 bytes parent folder | download | duplicates (4)
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
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6281834670
        1.0000000000        0.0000000000       -1.4436279181        1.1342748386
        8.0000000000       -0.0000000000       -0.0000000000       -0.1429392532
        1.0000000000        0.0000000000        1.4436279181        1.1342748386
                            0.0000000000        0.0553109821        0.0537117617
                            0.0000000000        0.0000000000       -0.1074235233
                            0.0000000000       -0.0553109821        0.0537117617
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6783530476
        1.0000000000        0.0000000000       -1.7246300235        0.7787156476
        8.0000000000        0.0000000000        0.0000000000       -0.0981323303
        1.0000000000        0.0000000000        1.7246300235        0.7787156476
                            0.0000000000        0.0039464153        0.0314396840
                            0.0000000000        0.0000000000       -0.0628793681
                            0.0000000000       -0.0039464153        0.0314396840
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6919226561
        1.0000000000        0.0000000000       -1.8069781099        0.4992543660
        8.0000000000        0.0000000000        0.0000000000       -0.0629151276
        1.0000000000        0.0000000000        1.8069781099        0.4992543660
                            0.0000000000        0.0065555367        0.0109128157
                            0.0000000000        0.0000000000       -0.0218256313
                            0.0000000000       -0.0065555367        0.0109128157
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6954763249
        1.0000000000        0.0000000000       -1.8553171945        0.3189163040
        8.0000000000        0.0000000000        0.0000000000       -0.0401892529
        1.0000000000        0.0000000000        1.8553171945        0.3189163040
                            0.0000000000        0.0048230679        0.0045327305
                            0.0000000000        0.0000000000       -0.0090654609
                            0.0000000000       -0.0048230679        0.0045327305
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6966861188
        1.0000000000        0.0000000000       -1.8859637627        0.1800193747
        8.0000000000        0.0000000000        0.0000000000       -0.0226857144
        1.0000000000        0.0000000000        1.8859637627        0.1800193747
                            0.0000000000        0.0013061230        0.0021599208
                            0.0000000000        0.0000000000       -0.0043198417
                            0.0000000000       -0.0013061230        0.0021599208
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6970503323
        1.0000000000        0.0000000000       -1.8981898906        0.0749822407
        8.0000000000        0.0000000000        0.0000000000       -0.0094491257
        1.0000000000        0.0000000000        1.8981898906        0.0749822407
                            0.0000000000       -0.0001011472        0.0008383639
                            0.0000000000        0.0000000000       -0.0016767277
                            0.0000000000        0.0001011472        0.0008383639
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6971169276
        1.0000000000        0.0000000000       -1.9002347261        0.0147630970
        8.0000000000        0.0000000000        0.0000000000       -0.0018604186
        1.0000000000        0.0000000000        1.9002347261        0.0147630970
                            0.0000000000       -0.0002034513        0.0001610605
                            0.0000000000        0.0000000000       -0.0003221209
                            0.0000000000        0.0002034513        0.0001610605
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6971196645
        1.0000000000        0.0000000000       -1.8999421364        0.0005504187
        8.0000000000        0.0000000000        0.0000000000       -0.0000693628
        1.0000000000        0.0000000000        1.8999421364        0.0005504187
                            0.0000000000       -0.0000528844        0.0000059484
                            0.0000000000        0.0000000000       -0.0000118969
                            0.0000000000        0.0000528844        0.0000059484
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6971196719
        1.0000000000        0.0000000000       -1.8998887623        0.0002667664
        8.0000000000        0.0000000000        0.0000000000       -0.0000336174
        1.0000000000        0.0000000000        1.8998887623        0.0002667664
                            0.0000000000       -0.0000308227        0.0000028794
                            0.0000000000        0.0000000000       -0.0000057588
                            0.0000000000        0.0000308227        0.0000028794
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6971196741
        1.0000000000        0.0000000000       -1.8998521072        0.0001291485
        8.0000000000        0.0000000000        0.0000000000       -0.0000162751
        1.0000000000        0.0000000000        1.8998521072        0.0001291485
                            0.0000000000       -0.0000156836        0.0000013927
                            0.0000000000        0.0000000000       -0.0000027853
                            0.0000000000        0.0000156836        0.0000013927
DZ EOM CCSD H2O+ optimization                               EOM_CCSD  FIRST   
    3      -75.6971196749
        1.0000000000        0.0000000000       -1.8998141419        0.0000001491
        8.0000000000        0.0000000000        0.0000000000       -0.0000000188
        1.0000000000        0.0000000000        1.8998141419        0.0000001491
                            0.0000000000       -0.0000000066        0.0000000014
                            0.0000000000        0.0000000000       -0.0000000027
                            0.0000000000        0.0000000066        0.0000000014