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August 20, 2011 06:36
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Water AICCM
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| ___ __ ______ ______ .___ ___. | |
| / \ | | / | / || \/ | | |
| / ^ \ | | | ,----'| ,----'| \ / | | |
| / /_\ \ | | | | | | | |\/| | | |
| / _____ \ | | | `----.| `----.| | | | | |
| /__/ \__\ |__| \______| \______||__| |__| | |
| ab initio cyclic cluster model | |
| Developed by Michael F. Peintinger | |
| Institute of Physical and Theoretical Chemistry | |
| University of Bonn, Germany | |
| With contributions from (in alphabetic order): | |
| Thorsten Claff | |
| Gabriele Lanaro | |
| We gratefully acknowledge the following researchers | |
| for allowing us to interface and adapt parts of | |
| their codes: | |
| S. R. Bahn and K. W. Jacobsen (ASE) | |
| Richard P. Müller (PyQuante) | |
| Ed Valeev (LibInt ERI package) | |
| Version: 0.2 | |
| Current local time: Sat Aug 20 08:33:42 2011 | |
| AICCM is free software! You can redistribute and/or | |
| modify it under the terms of the GNU General Public | |
| License as published by the Free Software Foundation | |
| either version 3 of the License or any later version. | |
| Parallel calculation | |
| Number of CPU cores on this machine 2 | |
| System Information: | |
| Chemical Sum Formula: OH2 | |
| This is a Molecule. | |
| Atomic Positions (Angstrom): | |
| No Atom X Y Z | |
| 1 O -0.0000 -0.3880 0.0000 | |
| 2 H 0.7510 0.1940 0.0000 | |
| 3 H -0.7510 0.1940 0.0000 | |
| Auxiliary basis generated. | |
| Number of electrons: 10 | |
| -> Closed shell system | |
| ------------------ Setting up restricted SCF calculation ---------------- | |
| Convergence accelerator disabled. | |
| Eigensovler set to ST. | |
| General eigenvalue problem will be solved by transformation to standard eigenvalue problem. | |
| Initial guess for density matrix... | |
| Calculating overlap matrix... | |
| Time to calculate overlap matrix: 0.00 seconds. | |
| Overlap Matrix | |
| [[ 1. 0.24 0. 0. 0. 0.05 0.05] | |
| [ 0.24 1. 0. -0. 0. 0.48 0.48] | |
| [ 0. 0. 1. 0. 0. 0.31 -0.31] | |
| [ 0. -0. 0. 1. 0. 0.24 0.24] | |
| [ 0. 0. 0. 0. 1. 0. 0. ] | |
| [ 0.05 0.48 0.31 0.24 0. 1. 0.26] | |
| [ 0.05 0.48 -0.31 0.24 0. 0.26 1. ]] | |
| Initial guess | |
| [ 0.15 -0. -0.62 0. 0.76 0. -0.3 ] | |
| [ 0.42 -0. -0.3 0. -0.3 -0. 1.2 ] | |
| [ 0. 0.69 -0. 0. -0. 0.94 0. ] | |
| [ 0.19 0. 0.65 0. 0.65 -0. 0.55] | |
| [ 0. 0. 0. 1. -0. -0. 0.] | |
| [ 0.37 0.37 0.12 0. -0.15 -0.88 -0.75] | |
| [ 0.37 -0.37 0.12 0. -0.15 0.88 -0.75] | |
| Time to calculate initial guess for density matrix: 0.01 seconds. | |
| Calculating kinetic energy matrix... | |
| Time to calculate kinetic energy matrix: 0.01 seconds. | |
| Calculating nuclear attraction matrix... | |
| Time to calculate nuclear attraction matrix: 0.02 seconds. | |
| Calculating full ERIs... | |
| Time to calculate full ERIs: 0.34 seconds. | |
| Number of ERIs that were calculated: 2401 | |
| Calculating overlap matrix... | |
| Time to calculate overlap matrix: 0.00 seconds. | |
| Overlap Matrix | |
| [[ 1. 0.24 0. 0. 0. 0.05 0.05] | |
| [ 0.24 1. 0. -0. 0. 0.48 0.48] | |
| [ 0. 0. 1. 0. 0. 0.31 -0.31] | |
| [ 0. -0. 0. 1. 0. 0.24 0.24] | |
| [ 0. 0. 0. 0. 1. 0. 0. ] | |
| [ 0.05 0.48 0.31 0.24 0. 1. 0.26] | |
| [ 0.05 0.48 -0.31 0.24 0. 0.26 1. ]] | |
| Iteration Electronic Energy ΔE ΔD | |
| 1 -84.19067018 -0.60113690 +0.09601017 | |
| 2 -84.22204342 -0.03137325 +0.03487364 | |
| 3 -84.22499749 -0.00295406 +0.01112372 | |
| 4 -84.22537960 -0.00038211 +0.00407220 | |
| 5 -84.22543978 -0.00006018 +0.00158684 | |
| 6 -84.22545030 -0.00001052 +0.00064840 | |
| 7 -84.22545221 -0.00000191 +0.00027171 | |
| 8 -84.22545256 -0.00000035 +0.00011537 | |
| 9 -84.22545263 -0.00000007 +0.00004933 | |
| SCF converged after 9 iterations :-) | |
| -------------------------- SCF Energies ---------------------------- | |
| Total Energy : -74.96178923 | |
| Nuclear Repulsion : +9.26366340 | |
| Electronic Energy : -84.22545263 | |
| One Electron Energy : -122.48977723 | |
| Electron Attraction : -98.54778305 | |
| Kinetic Energy : +74.60578888 | |
| Two Electron Energy : +38.26432460 | |
| Coulomb Energy : +47.37577846 | |
| Exchange Energy : +9.11145386 | |
| Virial Components | |
| Potential Energy : -149.56757811 | |
| Kinetic Energy : +74.60578888 | |
| Virial Ratio : 2.00 | |
| ----------------------------- Summary ------------------------------ | |
| Final electronic HF energy : -84.22545263 | |
| Final total HF energy : -74.96178923 | |
| Calculation finished after 0.61 seconds. | |
| -74.9617892322 |
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