CML to HTML5

Conversion from XML to HTML5 format, for web browser display

URV - ICIQ


                  Tarragona
                  Avinguda Paisos Catalans
                  43007
                  Spain
               


Table of Contents

ADF
Page components detail
General Info
Atoms and Basis Sets
Molecular Info
Modules
Bonding energy
Fit test
MOs / SFO gross populations
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Quadrupole Moment
S**2
Vibrational Frequencies and Intensities
IR spectrum
Zero Point Energy
Thermochemistry
Final Excitation Energies
NMR Shielding Tensors
Timing
Input file
Gaussian
Page components detail
General Info
Atoms and Basis Sets
Molecular Info
Modules
Energies
Spin
IR spectrum
Mulliken atomic charges
Dipole / Multipole moment
ORCA
Page components detail
General Info
Modules
Atomic coordinates
Molecular Info
Total SCF energy
IR spectrum / Vibrational frequencies
Population analysis
Electrostatic moments
Broken symmetry magnetic coupling analysis
Frontier orbitals
Natural orbitals
NMR Shielding tensors
TDHF / TDDFT
g-matrix and ZFS
Final results
Turbomole
Page components detail
Header
Atoms and Basis Sets
Molecular Info
Modules
Population analysis
Electrostatic moments
Orbital specification
Final results
IR spectrum
TDDFT/TDHF
VASP
Page components detail
Header
Settings
Atoms info
Molecular Info
Modules
Energies
Eigenvalues
DOS
Magnetization
Vibrations
Structure
Molcas
Page components detail
General Info
Atomics and Basis Sets
Molecular Info
Symmetry information
Molecular Info
Solvation input
Integrals
Bond distances
Restrictions in the Geometry Optimization
Modules
Wave function specification
Orbital specifications
CI expansion specifications
Energies
Wave functions / Weights of the most important CSFs
Natural Occupation numbers
Mulliken Spin Population
Electrostatic moments
Population analysis / Mulliken atomic charges
Single-State CASPT2
Final energy
HZERO
Harmonic frequencies
IR spectrum / Vibrational frequencies
Multipole Expansion Analysis
LoProp Analysis

List of Tables

1. ADF - General Info - Main fields
2. ADF - General Info - Additional fields (if thermochemistry module exists)
3. Atomic coordinates - Possible candidates (most important first)
4. Molecular Info - Main fields
5. Gaussian - General Info - Main fields
6. Gaussian - General Info with additional fields (if thermochemistry module exists)
7. Molecular Info - Main fields
8. Orca - General Info - Main fields
9. Molecular Info - Main fields
10. Turbomole - General Info - Main fields
11. Molecular Info - Main fields
12. VASP - General Info - Main fields
13. Molcas - General Info - Main fields
14. Molecular Info - Main fields

List of Examples

1. ADF - General Info - HTML example/s
2. HTML example/s
3. HTML example/s
4. Bonding energy - HTML example/s
5. Fit test - HTML example/s
6. MOs / SFO gross populations - HTML example/s
7. MOs Energies - HTML example/s
8. MOs Energies Spin - HTML example/s
9. Mulliken Atomic Charges - HTML example/s
10. Multipole Derived Atomic Charges - HTML example/s
11. Multipole Derived Atomic Charges 2- HTML example/s
12. Multipole Derived Atomic Charges 3- HTML example/s
13. Quadrupole moment - HTML example/s
14. S**2 - HTML example/s
15. Vibrational Frequencies and Intensities - HTML example/s
16. IR spectrum - HTML example/s
17. Zero Point Energy- HTML example/s
18. Thermochemistry - HTML example/s
19. Final Excitation Energies - HTML example/s
20. NMR Shielding Tensors - HTML example/s
21. Timing - HTML example/s
22. Input file - HTML example/s
23. General Info - HTML example/s
24. General Info with thermochemistry- HTML example/s
25. Atomic coordinates - HTML example/s
26. Atomic coordinates - (with core section) - HTML example/s
27. Atomic coordinates - (fragment with ecp section) - HTML example/s
28. Molecular Info - HTML example/s
29. Molecular Info with QM/MM section - HTML example/s
30. Energies - HTML example/s
31. Energies 2 - HTML example/s
32. Mulliken atomic spin densities / S**2 - HTML example/s
33. IR spectrum - HTML example/s
34. Mulliken atomic charges - HTML example/s
35. Dipole / Multipole moment - HTML example/s
36. Orca - General Info - HTML example/s
37. HTML example/s
38. HTML example/s
39. Bond distances - HTML example/s
40. Solvation input - HTML example/s
41. Restrictions in the Geometry Optimization - HTML example/s
42. Total SCF energy - HTML example/s
43. IR spectrum - HTML example/s
44. Vibrational frequencies - HTML example/s
45. Population analysis (Loewdin) - HTML example/s
46. Population analysis (Mulliken atomic charges) - HTML example/s
47. Electrostatic moments - HTML example/s
48. Broken symmetry magnetic coupling analysis - HTML example/s
49. Frontier orbitals - HTML example/s
50. Frontier orbitals 2 - HTML example/s
51. Natural orbitals - HTML example/s
52. NMR Shielding tensors- HTML example/s
53. TDHF / TDDFT (Root plot)- HTML example/s
54. TDHF / TDDFT (Dominant contributions)- HTML example/s
55. g-matrix and ZFS - HTML example/s
56. Final results - HTML example/s
57. Final results - HTML example/s
58. Final results - HTML example/s
59. Turbomole - General Info - HTML example/s
60. Atomic coordinates - HTML example/s
61. Molecular Info - HTML example/s
62. Population analysis / - HTML example/s
63. Electrostatic moments - HTML example/s
64. Orbital specification table- HTML example/s
65. Final energy results, multiplicity and S**2 value - HTML example/s
66. IR spectrum - HTML example/s
67. Table and graph per root energy, final section with dominant contributions - HTML example/s
68. VASP - General Info - HTML example/s
69. Settings section - HTML example/s
70. Atomic coordinates - HTML example/s
71. Molecular Info - HTML example/s
72. Energies (single calculation) - HTML example/s
73. Energies (multiple images) - HTML example/s
74. Eigenvalues - HTML example/s
75. Density of states - HTML example/s
76. Magnetization section - HTML example/s
77. Vibrations - HTML example/s
78. Structure - HTML example/s
79. Molcas - General Info - HTML example/s
80. HTML example/s
81. Symmetry information - HTML example/s
82. HTML example/s
83. Solvation information - HTML example/s
84. SEWARD module fields - HTML example/s
85. Bond distances - HTML example/s
86. Restrictions in the Geometry Optimization - HTML example/s
87. Wave function specification - HTML example/s
88. Orbital specifications - HTML example/s
89. CI expansion specifications - HTML example/s
90. Wave function printout (energies) - HTML example/s
91. Wave functions - HTML example/s
92. Natural Occupation numbers. Active orbitals per symmetry - HTML example/s
93. Mulliken Spin Population- HTML example/s
94. Electrostatic moments - HTML example/s
95. Population analysis - HTML example/s
96. Mulliken atomic charges - HTML example/s
97. Single-State CASPT2 - HTML example/s
98. Final KS-DFT energy - HTML example/s
99. Final SCF energy - HTML example/s
100. HZERO - HTML example/s
101. Harmonic frequencies - HTML example/s
102. Harmonic frequencies chart - HTML example/s
103. IR spectrum - HTML example/s
104. Multipole Expansion Analysis - HTML example/s
105. LoProp Analysis - HTML example/s