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Edoardo Apra 13bcf92830 added 4.6 user manual for reference
2006-01-12 21:22:32 +00:00

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<B> Next:</B> <A NAME="tex2html566"
HREF="node3.html">1. Introduction</A>
<B> Up:</B> <A NAME="tex2html564"
HREF="user.html">user</A>
<B> Previous:</B> <A NAME="tex2html558"
HREF="node1.html">DISCLAIMER</A>
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Contents</A>
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<!--Table of Contents-->
<UL>
<LI><A NAME="tex2html567"
HREF="node1.html">DISCLAIMER</A>
<LI><A NAME="tex2html568"
HREF="node3.html">1. Introduction</A>
<UL>
<LI><A NAME="tex2html569"
HREF="node3.html#SECTION00310000000000000000">1.1 Citation</A>
<LI><A NAME="tex2html570"
HREF="node3.html#SECTION00320000000000000000">1.2 User Feedback</A>
</UL>
<BR>
<LI><A NAME="tex2html571"
HREF="node4.html">2. Getting Started</A>
<UL>
<LI><A NAME="tex2html572"
HREF="node4.html#SECTION00410000000000000000">2.1 Input File Structure</A>
<LI><A NAME="tex2html573"
HREF="node4.html#SECTION00420000000000000000">2.2 Simple Input File -- SCF geometry optimization</A>
<LI><A NAME="tex2html574"
HREF="node4.html#SECTION00430000000000000000">2.3 Water Molecule Sample Input File</A>
<LI><A NAME="tex2html575"
HREF="node4.html#SECTION00440000000000000000">2.4 Input Format and Syntax for Directives</A>
<UL>
<LI><A NAME="tex2html576"
HREF="node4.html#SECTION00441000000000000000">2.4.1 Input Format</A>
<LI><A NAME="tex2html577"
HREF="node4.html#SECTION00442000000000000000">2.4.2 Format and syntax of directives</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html578"
HREF="node5.html">3. NWChem Architecture</A>
<UL>
<LI><A NAME="tex2html579"
HREF="node5.html#SECTION00510000000000000000">3.1 Database Structure</A>
<LI><A NAME="tex2html580"
HREF="node5.html#SECTION00520000000000000000">3.2 Persistence of data and restart</A>
</UL>
<BR>
<LI><A NAME="tex2html581"
HREF="node6.html">4. Functionality</A>
<UL>
<LI><A NAME="tex2html582"
HREF="node6.html#SECTION00610000000000000000">4.1 Molecular electronic structure</A>
<LI><A NAME="tex2html583"
HREF="node6.html#SECTION00620000000000000000">4.2 Relativistic effects</A>
<LI><A NAME="tex2html584"
HREF="node6.html#SECTION00630000000000000000">4.3 Pseudopotential plane-wave electronic structure</A>
<LI><A NAME="tex2html585"
HREF="node6.html#SECTION00640000000000000000">4.4 Molecular dynamics</A>
<LI><A NAME="tex2html586"
HREF="node6.html#SECTION00650000000000000000">4.5 Python</A>
<LI><A NAME="tex2html587"
HREF="node6.html#SECTION00660000000000000000">4.6 Parallel tools and libraries (ParSoft)</A>
</UL>
<BR>
<LI><A NAME="tex2html588"
HREF="node7.html">5. Top-level directives</A>
<UL>
<LI><A NAME="tex2html589"
HREF="node7.html#SECTION00710000000000000000">5.1 START and RESTART -- Start-up mode</A>
<LI><A NAME="tex2html590"
HREF="node7.html#SECTION00720000000000000000">5.2 SCRATCH_DIR and PERMANENT_DIR -- File directories</A>
<LI><A NAME="tex2html591"
HREF="node7.html#SECTION00730000000000000000">5.3 MEMORY -- Control of memory limits</A>
<LI><A NAME="tex2html592"
HREF="node7.html#SECTION00740000000000000000">5.4 ECHO -- Print input file</A>
<LI><A NAME="tex2html593"
HREF="node7.html#SECTION00750000000000000000">5.5 TITLE -- Specify job title</A>
<LI><A NAME="tex2html594"
HREF="node7.html#SECTION00760000000000000000">5.6 PRINT and NOPRINT -- Print control</A>
<LI><A NAME="tex2html595"
HREF="node7.html#SECTION00770000000000000000">5.7 SET -- Enter data in the RTDB</A>
<LI><A NAME="tex2html596"
HREF="node7.html#SECTION00780000000000000000">5.8 UNSET -- Delete data in the RTDB</A>
<LI><A NAME="tex2html597"
HREF="node7.html#SECTION00790000000000000000">5.9 STOP -- Terminate processing</A>
<LI><A NAME="tex2html598"
HREF="node7.html#SECTION007100000000000000000">5.10 TASK -- Perform a task</A>
<UL>
<LI><A NAME="tex2html599"
HREF="node7.html#SECTION007101000000000000000">5.10.1 TASK Directive for Electronic Structure Calculations</A>
<LI><A NAME="tex2html600"
HREF="node7.html#SECTION007102000000000000000">5.10.2 TASK Directive for Special Operations</A>
<LI><A NAME="tex2html601"
HREF="node7.html#SECTION007103000000000000000">5.10.3 TASK Directive for the Bourne Shell</A>
<LI><A NAME="tex2html602"
HREF="node7.html#SECTION007104000000000000000">5.10.4 TASK Directive for QM/MM simulations</A>
</UL>
<LI><A NAME="tex2html603"
HREF="node7.html#SECTION007110000000000000000">5.11 CHARGE -- Total system charge</A>
<LI><A NAME="tex2html604"
HREF="node7.html#SECTION007120000000000000000">5.12 ECCE_PRINT -- Print information for Ecce</A>
</UL>
<BR>
<LI><A NAME="tex2html605"
HREF="node8.html">6. Geometries</A>
<UL>
<LI><A NAME="tex2html606"
HREF="node8.html#SECTION00810000000000000000">6.1 Keywords on the GEOMETRY directive</A>
<LI><A NAME="tex2html607"
HREF="node8.html#SECTION00820000000000000000">6.2 SYMMETRY -- Symmetry Group Input</A>
<LI><A NAME="tex2html608"
HREF="node8.html#SECTION00830000000000000000">6.3 Cartesian coordinate input</A>
<LI><A NAME="tex2html609"
HREF="node8.html#SECTION00840000000000000000">6.4 ZMATRIX -- Z-matrix input</A>
<LI><A NAME="tex2html610"
HREF="node8.html#SECTION00850000000000000000">6.5 ZCOORD -- Forcing internal coordinates</A>
<LI><A NAME="tex2html611"
HREF="node8.html#SECTION00860000000000000000">6.6 Applying constraints in geometry optimizations</A>
<LI><A NAME="tex2html612"
HREF="node8.html#SECTION00870000000000000000">6.7 SYSTEM -- Lattice parameters for periodic systems</A>
</UL>
<BR>
<LI><A NAME="tex2html613"
HREF="node9.html">7. Basis sets</A>
<UL>
<LI><A NAME="tex2html614"
HREF="node9.html#SECTION00910000000000000000">7.1 Basis set library</A>
<LI><A NAME="tex2html615"
HREF="node9.html#SECTION00920000000000000000">7.2 Explicit basis set definition</A>
<LI><A NAME="tex2html616"
HREF="node9.html#SECTION00930000000000000000">7.3 Combinations of library and explicit basis set input</A>
</UL>
<BR>
<LI><A NAME="tex2html617"
HREF="node10.html">8. Effective Core Potentials</A>
<UL>
<LI><A NAME="tex2html618"
HREF="node10.html#SECTION001010000000000000000">8.1 Scalar ECPs</A>
<LI><A NAME="tex2html619"
HREF="node10.html#SECTION001020000000000000000">8.2 Spin-orbit ECPs</A>
</UL>
<BR>
<LI><A NAME="tex2html620"
HREF="node11.html">9. Relativistic All-electron Approximations</A>
<UL>
<LI><A NAME="tex2html621"
HREF="node11.html#SECTION001110000000000000000">9.1 Douglas-Kroll approximation</A>
<LI><A NAME="tex2html622"
HREF="node11.html#SECTION001120000000000000000">9.2 Dyall's Modified Dirac Hamitonian approximation</A>
</UL>
<BR>
<LI><A NAME="tex2html623"
HREF="node12.html">10. Hartree-Fock or Self-consistent Field</A>
<UL>
<LI><A NAME="tex2html624"
HREF="node12.html#SECTION001210000000000000000">10.1 Wavefunction type</A>
<LI><A NAME="tex2html625"
HREF="node12.html#SECTION001220000000000000000">10.2 SYM -- use of symmetry</A>
<LI><A NAME="tex2html626"
HREF="node12.html#SECTION001230000000000000000">10.3 ADAPT - symmetry adaptation of MOs</A>
<LI><A NAME="tex2html627"
HREF="node12.html#SECTION001240000000000000000">10.4 TOL2E -- integral screening threshold</A>
<LI><A NAME="tex2html628"
HREF="node12.html#SECTION001250000000000000000">10.5 VECTORS -- input/output of MO vectors</A>
<UL>
<LI><A NAME="tex2html629"
HREF="node12.html#SECTION001251000000000000000">10.5.1 Superposition of fragment molecular orbitals</A>
<LI><A NAME="tex2html630"
HREF="node12.html#SECTION001252000000000000000">10.5.2 Atomic guess orbitals with charged atoms</A>
</UL>
<LI><A NAME="tex2html631"
HREF="node12.html#SECTION001260000000000000000">10.6 Accuracy of initial guess</A>
<LI><A NAME="tex2html632"
HREF="node12.html#SECTION001270000000000000000">10.7 THRESH -- convergence threshold</A>
<LI><A NAME="tex2html633"
HREF="node12.html#SECTION001280000000000000000">10.8 MAXITER -- iteration limit</A>
<LI><A NAME="tex2html634"
HREF="node12.html#SECTION001290000000000000000">10.9 PROFILE -- performance profile</A>
<LI><A NAME="tex2html635"
HREF="node12.html#SECTION0012100000000000000000">10.10 DIIS -- DIIS convergence</A>
<LI><A NAME="tex2html636"
HREF="node12.html#SECTION0012110000000000000000">10.11 DIRECT and SEMIDIRECT -- recomputation of integrals</A>
<UL>
<LI><A NAME="tex2html637"
HREF="node12.html#SECTION0012111000000000000000">10.11.1 Integral File Size and Format for the SCF Module</A>
</UL>
<LI><A NAME="tex2html638"
HREF="node12.html#SECTION0012120000000000000000">10.12 SCF Convergence Control Options</A>
<LI><A NAME="tex2html639"
HREF="node12.html#SECTION0012130000000000000000">10.13 NR -- controlling the Newton-Raphson</A>
<LI><A NAME="tex2html640"
HREF="node12.html#SECTION0012140000000000000000">10.14 LEVEL -- level-shifting the orbital Hessian</A>
<LI><A NAME="tex2html641"
HREF="node12.html#SECTION0012150000000000000000">10.15 Orbital Localization</A>
<LI><A NAME="tex2html642"
HREF="node12.html#SECTION0012160000000000000000">10.16 Printing Information from the SCF Module</A>
<LI><A NAME="tex2html643"
HREF="node12.html#SECTION0012170000000000000000">10.17 Hartree-Fock or SCF, MCSCF and MP2 Gradients</A>
</UL>
<BR>
<LI><A NAME="tex2html644"
HREF="node13.html">11. DFT for Molecules (DFT)</A>
<UL>
<LI><A NAME="tex2html645"
HREF="node13.html#SECTION001310000000000000000">11.1 Specification of Basis Sets for the DFT Module</A>
<LI><A NAME="tex2html646"
HREF="node13.html#SECTION001320000000000000000">11.2 VECTORS and MAX_OVL -- KS-MO Vectors</A>
<LI><A NAME="tex2html647"
HREF="node13.html#SECTION001330000000000000000">11.3 XC and DECOMP -- Exchange-Correlation Potentials</A>
<UL>
<LI><A NAME="tex2html648"
HREF="node13.html#SECTION001331000000000000000">11.3.1 Exchange-Correlation Functionals</A>
<LI><A NAME="tex2html649"
HREF="node13.html#SECTION001332000000000000000">11.3.2 Combined Exchange and Correlation Functionals</A>
<LI><A NAME="tex2html650"
HREF="node13.html#SECTION001333000000000000000">11.3.3 Meta-GGA Functionals</A>
</UL>
<LI><A NAME="tex2html651"
HREF="node13.html#SECTION001340000000000000000">11.4 LB94 and CS00 -- Asymptotic correction</A>
<LI><A NAME="tex2html652"
HREF="node13.html#SECTION001350000000000000000">11.5 Sample input file</A>
<LI><A NAME="tex2html653"
HREF="node13.html#SECTION001360000000000000000">11.6 ITERATIONS -- Number of SCF iterations</A>
<LI><A NAME="tex2html654"
HREF="node13.html#SECTION001370000000000000000">11.7 CONVERGENCE -- SCF Convergence Control</A>
<LI><A NAME="tex2html655"
HREF="node13.html#SECTION001380000000000000000">11.8 SMEAR -- Fractional Occupation of the Molecular Orbitals</A>
<LI><A NAME="tex2html656"
HREF="node13.html#SECTION001390000000000000000">11.9 GRID -- Numerical Integration of the XC Potential</A>
<UL>
<LI><A NAME="tex2html657"
HREF="node13.html#SECTION001391000000000000000">11.9.1 Angular grids</A>
<LI><A NAME="tex2html658"
HREF="node13.html#SECTION001392000000000000000">11.9.2 Partitioning functions</A>
<LI><A NAME="tex2html659"
HREF="node13.html#SECTION001393000000000000000">11.9.3 Radial grids</A>
<LI><A NAME="tex2html660"
HREF="node13.html#SECTION001394000000000000000">11.9.4 Disk usage for Grid</A>
</UL>
<LI><A NAME="tex2html661"
HREF="node13.html#SECTION0013100000000000000000">11.10 TOLERANCES -- Screening tolerances</A>
<LI><A NAME="tex2html662"
HREF="node13.html#SECTION0013110000000000000000">11.11 DIRECT and NOIO -- Hardware Resource Control</A>
<LI><A NAME="tex2html663"
HREF="node13.html#SECTION0013120000000000000000">11.12 ODFT and MULT -- Open shell systems</A>
<LI><A NAME="tex2html664"
HREF="node13.html#SECTION0013130000000000000000">11.13 SIC -- Self-Interaction Correction</A>
<LI><A NAME="tex2html665"
HREF="node13.html#SECTION0013140000000000000000">11.14 MULLIKEN -- Mulliken analysis</A>
<LI><A NAME="tex2html666"
HREF="node13.html#SECTION0013150000000000000000">11.15 BSSE -- Basis Set Superposition Error</A>
<LI><A NAME="tex2html667"
HREF="node13.html#SECTION0013160000000000000000">11.16 Print Control</A>
</UL>
<BR>
<LI><A NAME="tex2html668"
HREF="node14.html">12. Spin-Orbit DFT (SODFT)</A>
<LI><A NAME="tex2html669"
HREF="node15.html">13. COSMO</A>
<LI><A NAME="tex2html670"
HREF="node16.html">14. CIS, TDHF, and TDDFT</A>
<UL>
<LI><A NAME="tex2html671"
HREF="node16.html#SECTION001610000000000000000">14.1 Overview</A>
<LI><A NAME="tex2html672"
HREF="node16.html#SECTION001620000000000000000">14.2 Performance of CIS, TDHF, and TDDFT methods</A>
<LI><A NAME="tex2html673"
HREF="node16.html#SECTION001630000000000000000">14.3 Input syntax</A>
<LI><A NAME="tex2html674"
HREF="node16.html#SECTION001640000000000000000">14.4 Keywords of TDDFT input block</A>
<UL>
<LI><A NAME="tex2html675"
HREF="node16.html#SECTION001641000000000000000">14.4.1 CIS and RPA -- the Tamm-Dancoff approximation</A>
<LI><A NAME="tex2html676"
HREF="node16.html#SECTION001642000000000000000">14.4.2 NROOTS -- the number of excited states</A>
<LI><A NAME="tex2html677"
HREF="node16.html#SECTION001643000000000000000">14.4.3 MAXVECS -- the subspace size</A>
<LI><A NAME="tex2html678"
HREF="node16.html#SECTION001644000000000000000">14.4.4 SINGLET and NOSINGLET -- singlet excited states</A>
<LI><A NAME="tex2html679"
HREF="node16.html#SECTION001645000000000000000">14.4.5 TRIPLET and NOTRIPLET -- triplet excited states</A>
<LI><A NAME="tex2html680"
HREF="node16.html#SECTION001646000000000000000">14.4.6 THRESH -- the convergence threshold of Davidson iteration</A>
<LI><A NAME="tex2html681"
HREF="node16.html#SECTION001647000000000000000">14.4.7 MAXITER -- the maximum number of Davidson iteration</A>
<LI><A NAME="tex2html682"
HREF="node16.html#SECTION001648000000000000000">14.4.8 TARGET and TARGETSYM-- the target root and its symmetry</A>
<LI><A NAME="tex2html683"
HREF="node16.html#SECTION001649000000000000000">14.4.9 SYMMETRY -- restricting the excited state symmetry</A>
<LI><A NAME="tex2html684"
HREF="node16.html#SECTION0016410000000000000000">14.4.10 ALGORITHM -- algorithms for tensor contractions</A>
<LI><A NAME="tex2html685"
HREF="node16.html#SECTION0016411000000000000000">14.4.11 FREEZE -- the frozen core/virtual approximation</A>
<LI><A NAME="tex2html686"
HREF="node16.html#SECTION0016412000000000000000">14.4.12 PRINT -- the verbosity</A>
</UL>
<LI><A NAME="tex2html687"
HREF="node16.html#SECTION001650000000000000000">14.5 Sample input</A>
</UL>
<BR>
<LI><A NAME="tex2html688"
HREF="node17.html">15. Tensor Contraction Engine Module: CI, MBPT, and CC</A>
<UL>
<LI><A NAME="tex2html689"
HREF="node17.html#SECTION001710000000000000000">15.1 Overview</A>
<LI><A NAME="tex2html690"
HREF="node17.html#SECTION001720000000000000000">15.2 Performance of CI, MBPT, and CC methods</A>
<LI><A NAME="tex2html691"
HREF="node17.html#SECTION001730000000000000000">15.3 Algorithms of CI, MBPT, and CC methods</A>
<UL>
<LI><A NAME="tex2html692"
HREF="node17.html#SECTION001731000000000000000">15.3.1 Spin, spatial, and index permutation symmetry</A>
<LI><A NAME="tex2html693"
HREF="node17.html#SECTION001732000000000000000">15.3.2 Runtime orbital range tiling</A>
<LI><A NAME="tex2html694"
HREF="node17.html#SECTION001733000000000000000">15.3.3 Dynamic load balancing parallelism</A>
<LI><A NAME="tex2html695"
HREF="node17.html#SECTION001734000000000000000">15.3.4 Parallel I/O schemes</A>
</UL>
<LI><A NAME="tex2html696"
HREF="node17.html#SECTION001740000000000000000">15.4 Input syntax</A>
<LI><A NAME="tex2html697"
HREF="node17.html#SECTION001750000000000000000">15.5 Keywords of TCE input block</A>
<UL>
<LI><A NAME="tex2html698"
HREF="node17.html#SECTION001751000000000000000">15.5.1 HF, SCF, or DFT -- the reference wave function</A>
<LI><A NAME="tex2html699"
HREF="node17.html#SECTION001752000000000000000">15.5.2 CCSD,CCSDT,CCSDTQ,CISD,CISDT,CISDTQ,
MBPT2,MBPT3,MBPT4, etc. -- the correlation model</A>
<LI><A NAME="tex2html700"
HREF="node17.html#SECTION001753000000000000000">15.5.3 THRESH -- the convergence threshold of iterative solutions of amplitude equations</A>
<LI><A NAME="tex2html701"
HREF="node17.html#SECTION001754000000000000000">15.5.4 MAXITER -- the maximum number of iterations</A>
<LI><A NAME="tex2html702"
HREF="node17.html#SECTION001755000000000000000">15.5.5 IO -- parallel I/O scheme</A>
<LI><A NAME="tex2html703"
HREF="node17.html#SECTION001756000000000000000">15.5.6 DIIS -- the convergence acceleration</A>
<LI><A NAME="tex2html704"
HREF="node17.html#SECTION001757000000000000000">15.5.7 FREEZE -- the frozen core/virtual approximation</A>
<LI><A NAME="tex2html705"
HREF="node17.html#SECTION001758000000000000000">15.5.8 NROOTS -- the number of excited states</A>
<LI><A NAME="tex2html706"
HREF="node17.html#SECTION001759000000000000000">15.5.9 TARGET and TARGETSYM -- the target root and its symmetry</A>
<LI><A NAME="tex2html707"
HREF="node17.html#SECTION0017510000000000000000">15.5.10 SYMMETRY -- restricting the excited state symmetry</A>
<LI><A NAME="tex2html708"
HREF="node17.html#SECTION0017511000000000000000">15.5.11 DIPOLE -- the ground- and excited-state dipole moments</A>
<LI><A NAME="tex2html709"
HREF="node17.html#SECTION0017512000000000000000">15.5.12 (NO)FOCK -- (not) recompute Fock matrix</A>
<LI><A NAME="tex2html710"
HREF="node17.html#SECTION0017513000000000000000">15.5.13 PRINT -- the verbosity</A>
</UL>
<LI><A NAME="tex2html711"
HREF="node17.html#SECTION001760000000000000000">15.6 Sample input</A>
</UL>
<BR>
<LI><A NAME="tex2html712"
HREF="node18.html">16. MP2</A>
<UL>
<LI><A NAME="tex2html713"
HREF="node18.html#SECTION001810000000000000000">16.1 FREEZE -- Freezing orbitals</A>
<LI><A NAME="tex2html714"
HREF="node18.html#SECTION001820000000000000000">16.2 TIGHT -- Increased precision</A>
<LI><A NAME="tex2html715"
HREF="node18.html#SECTION001830000000000000000">16.3 SCRATCHDISK -- Limiting I/O usage</A>
<LI><A NAME="tex2html716"
HREF="node18.html#SECTION001840000000000000000">16.4 PRINT and NOPRINT</A>
<LI><A NAME="tex2html717"
HREF="node18.html#SECTION001850000000000000000">16.5 VECTORS -- MO vectors</A>
<LI><A NAME="tex2html718"
HREF="node18.html#SECTION001860000000000000000">16.6 RI-MP2 fitting basis</A>
<LI><A NAME="tex2html719"
HREF="node18.html#SECTION001870000000000000000">16.7 FILE3C -- RI-MP2 3-center integral filename</A>
<LI><A NAME="tex2html720"
HREF="node18.html#SECTION001880000000000000000">16.8 RIAPPROX -- RI-MP2 Approximation</A>
<LI><A NAME="tex2html721"
HREF="node18.html#SECTION001890000000000000000">16.9 Advanced options for RI-MP2</A>
<UL>
<LI><A NAME="tex2html722"
HREF="node18.html#SECTION001891000000000000000">16.9.1 Control of linear dependence</A>
<LI><A NAME="tex2html723"
HREF="node18.html#SECTION001892000000000000000">16.9.2 Reference Spin Mapping for RI-MP2 Calculations</A>
<LI><A NAME="tex2html724"
HREF="node18.html#SECTION001893000000000000000">16.9.3 Batch Sizes for the RI-MP2 Calculation</A>
<LI><A NAME="tex2html725"
HREF="node18.html#SECTION001894000000000000000">16.9.4 Energy Memory Allocation Mode: RI-MP2 Calculation</A>
<LI><A NAME="tex2html726"
HREF="node18.html#SECTION001895000000000000000">16.9.5 Local Memory Usage in Three-Center Transformation</A>
</UL>
<LI><A NAME="tex2html727"
HREF="node18.html#SECTION0018100000000000000000">16.10 One-electron properties and natural orbitals</A>
</UL>
<BR>
<LI><A NAME="tex2html728"
HREF="node19.html">17. Multiconfiguration SCF</A>
<UL>
<LI><A NAME="tex2html729"
HREF="node19.html#SECTION001910000000000000000">17.1 ACTIVE -- Number of active orbitals</A>
<LI><A NAME="tex2html730"
HREF="node19.html#SECTION001920000000000000000">17.2 ACTELEC -- Number of active electrons</A>
<LI><A NAME="tex2html731"
HREF="node19.html#SECTION001930000000000000000">17.3 MULTIPLICITY</A>
<LI><A NAME="tex2html732"
HREF="node19.html#SECTION001940000000000000000">17.4 SYMMETRY -- Spatial symmetry of the wavefunction</A>
<LI><A NAME="tex2html733"
HREF="node19.html#SECTION001950000000000000000">17.5 STATE -- Symmetry and multiplicity</A>
<LI><A NAME="tex2html734"
HREF="node19.html#SECTION001960000000000000000">17.6 VECTORS -- Input/output of MO vectors</A>
<LI><A NAME="tex2html735"
HREF="node19.html#SECTION001970000000000000000">17.7 HESSIAN -- Select preconditioner</A>
<LI><A NAME="tex2html736"
HREF="node19.html#SECTION001980000000000000000">17.8 LEVEL -- Level shift for convergence</A>
<LI><A NAME="tex2html737"
HREF="node19.html#SECTION001990000000000000000">17.9 PRINT and NOPRINT</A>
</UL>
<BR>
<LI><A NAME="tex2html738"
HREF="node20.html">18. Selected CI</A>
<UL>
<LI><A NAME="tex2html739"
HREF="node20.html#SECTION002010000000000000000">18.1 Background</A>
<LI><A NAME="tex2html740"
HREF="node20.html#SECTION002020000000000000000">18.2 Files</A>
<LI><A NAME="tex2html741"
HREF="node20.html#SECTION002030000000000000000">18.3 Configuration Generation</A>
<UL>
<LI><A NAME="tex2html742"
HREF="node20.html#SECTION002031000000000000000">18.3.1 Specifying the reference occupation</A>
<LI><A NAME="tex2html743"
HREF="node20.html#SECTION002032000000000000000">18.3.2 Applying creation-annihilation operators</A>
<LI><A NAME="tex2html744"
HREF="node20.html#SECTION002033000000000000000">18.3.3 Uniform excitation level</A>
</UL>
<LI><A NAME="tex2html745"
HREF="node20.html#SECTION002040000000000000000">18.4 Number of roots</A>
<LI><A NAME="tex2html746"
HREF="node20.html#SECTION002050000000000000000">18.5 Accuracy of diagonalization</A>
<LI><A NAME="tex2html747"
HREF="node20.html#SECTION002060000000000000000">18.6 Selection thresholds</A>
<LI><A NAME="tex2html748"
HREF="node20.html#SECTION002070000000000000000">18.7 Mode</A>
<LI><A NAME="tex2html749"
HREF="node20.html#SECTION002080000000000000000">18.8 Memory requirements</A>
<LI><A NAME="tex2html750"
HREF="node20.html#SECTION002090000000000000000">18.9 Forcing regeneration of the MO integrals</A>
<LI><A NAME="tex2html751"
HREF="node20.html#SECTION0020100000000000000000">18.10 Disabling update of the configuration list</A>
<LI><A NAME="tex2html752"
HREF="node20.html#SECTION0020110000000000000000">18.11 Orbital locking in CI geometry optimization</A>
</UL>
<BR>
<LI><A NAME="tex2html753"
HREF="node21.html">19. Coupled Cluster Calculations</A>
<UL>
<LI><A NAME="tex2html754"
HREF="node21.html#SECTION002110000000000000000">19.1 MAXITER -- Maximum number of iterations</A>
<LI><A NAME="tex2html755"
HREF="node21.html#SECTION002120000000000000000">19.2 THRESH -- Convergence threshold</A>
<LI><A NAME="tex2html756"
HREF="node21.html#SECTION002130000000000000000">19.3 TOL2E -- integral screening threshold</A>
<LI><A NAME="tex2html757"
HREF="node21.html#SECTION002140000000000000000">19.4 DIISBAS -- DIIS subspace dimension</A>
<LI><A NAME="tex2html758"
HREF="node21.html#SECTION002150000000000000000">19.5 FREEZE -- Freezing orbitals</A>
<LI><A NAME="tex2html759"
HREF="node21.html#SECTION002160000000000000000">19.6 IPRT -- Debug printing</A>
<LI><A NAME="tex2html760"
HREF="node21.html#SECTION002170000000000000000">19.7 PRINT and NOPRINT</A>
<LI><A NAME="tex2html761"
HREF="node21.html#SECTION002180000000000000000">19.8 Methods (Tasks) Recognized</A>
<LI><A NAME="tex2html762"
HREF="node21.html#SECTION002190000000000000000">19.9 Debugging and Development Aids</A>
<UL>
<LI><A NAME="tex2html763"
HREF="node21.html#SECTION002191000000000000000">19.9.1 Switching On and Off Terms</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html764"
HREF="node22.html">20. Geometry Optimization with DRIVER</A>
<UL>
<LI><A NAME="tex2html765"
HREF="node22.html#SECTION002210000000000000000">20.1 Convergence criteria</A>
<LI><A NAME="tex2html766"
HREF="node22.html#SECTION002220000000000000000">20.2 Available precision</A>
<LI><A NAME="tex2html767"
HREF="node22.html#SECTION002230000000000000000">20.3 Controlling the step length</A>
<LI><A NAME="tex2html768"
HREF="node22.html#SECTION002240000000000000000">20.4 Maximum number of steps</A>
<LI><A NAME="tex2html769"
HREF="node22.html#SECTION002250000000000000000">20.5 Discard restart information</A>
<LI><A NAME="tex2html770"
HREF="node22.html#SECTION002260000000000000000">20.6 Regenerate internal coordinates</A>
<LI><A NAME="tex2html771"
HREF="node22.html#SECTION002270000000000000000">20.7 Initial Hessian</A>
<LI><A NAME="tex2html772"
HREF="node22.html#SECTION002280000000000000000">20.8 Mode or variable to follow to saddle point</A>
<LI><A NAME="tex2html773"
HREF="node22.html#SECTION002290000000000000000">20.9 Optimization history as XYZ files</A>
<LI><A NAME="tex2html774"
HREF="node22.html#SECTION0022100000000000000000">20.10 Print options</A>
</UL>
<BR>
<LI><A NAME="tex2html775"
HREF="node23.html">21. Geometry Optimization with STEPPER</A>
<UL>
<LI><A NAME="tex2html776"
HREF="node23.html#SECTION002310000000000000000">21.1 MIN and TS -- Minimum or transition state search</A>
<LI><A NAME="tex2html777"
HREF="node23.html#SECTION002320000000000000000">21.2 TRACK -- Mode selection</A>
<LI><A NAME="tex2html778"
HREF="node23.html#SECTION002330000000000000000">21.3 MAXITER -- Maximum number of steps</A>
<LI><A NAME="tex2html779"
HREF="node23.html#SECTION002340000000000000000">21.4 TRUST -- Trust radius</A>
<LI><A NAME="tex2html780"
HREF="node23.html#SECTION002350000000000000000">21.5 CONVGGM, CONVGG and CONVGE -- Convergence criteria</A>
<LI><A NAME="tex2html781"
HREF="node23.html#SECTION002360000000000000000">21.6 Backstepping in STEPPER</A>
<LI><A NAME="tex2html782"
HREF="node23.html#SECTION002370000000000000000">21.7 Initial Nuclear Hessian Options</A>
</UL>
<BR>
<LI><A NAME="tex2html783"
HREF="node24.html">22. Constraints for Geometry Optimization</A>
<LI><A NAME="tex2html784"
HREF="node25.html">23. Hybrid Calculations with ONIOM</A>
<UL>
<LI><A NAME="tex2html785"
HREF="node25.html#SECTION002510000000000000000">23.1 Real, model and intermediate geometries</A>
<UL>
<LI><A NAME="tex2html786"
HREF="node25.html#SECTION002511000000000000000">23.1.1 Link atoms</A>
<LI><A NAME="tex2html787"
HREF="node25.html#SECTION002512000000000000000">23.1.2 Numbering of the link atoms</A>
</UL>
<LI><A NAME="tex2html788"
HREF="node25.html#SECTION002520000000000000000">23.2 High, medium and low theories</A>
<UL>
<LI><A NAME="tex2html789"
HREF="node25.html#SECTION002521000000000000000">23.2.1 Basis specification</A>
<LI><A NAME="tex2html790"
HREF="node25.html#SECTION002522000000000000000">23.2.2 Effective core potentials</A>
<LI><A NAME="tex2html791"
HREF="node25.html#SECTION002523000000000000000">23.2.3 General input strings</A>
</UL>
<LI><A NAME="tex2html792"
HREF="node25.html#SECTION002530000000000000000">23.3 Use of symmetry</A>
<LI><A NAME="tex2html793"
HREF="node25.html#SECTION002540000000000000000">23.4 Molecular orbital files</A>
<LI><A NAME="tex2html794"
HREF="node25.html#SECTION002550000000000000000">23.5 Restarting</A>
<LI><A NAME="tex2html795"
HREF="node25.html#SECTION002560000000000000000">23.6 Examples</A>
<UL>
<LI><A NAME="tex2html796"
HREF="node25.html#SECTION002561000000000000000">23.6.1 Hydrocarbon bond energy</A>
<LI><A NAME="tex2html797"
HREF="node25.html#SECTION002562000000000000000">23.6.2 Optimization and frequencies</A>
<LI><A NAME="tex2html798"
HREF="node25.html#SECTION002563000000000000000">23.6.3 A three-layer example</A>
<LI><A NAME="tex2html799"
HREF="node25.html#SECTION002564000000000000000">23.6.4 DFT with and without charge fitting</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html800"
HREF="node26.html">24. Hessians</A>
<UL>
<LI><A NAME="tex2html801"
HREF="node26.html#SECTION002610000000000000000">24.1 Hessian Module Input</A>
<UL>
<LI><A NAME="tex2html802"
HREF="node26.html#SECTION002611000000000000000">24.1.1 Defining the wavefunction threshold</A>
<LI><A NAME="tex2html803"
HREF="node26.html#SECTION002612000000000000000">24.1.2 Profile</A>
<LI><A NAME="tex2html804"
HREF="node26.html#SECTION002613000000000000000">24.1.3 Print Control</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html805"
HREF="node27.html">25. Vibrational frequencies</A>
<UL>
<LI><A NAME="tex2html806"
HREF="node27.html#SECTION002710000000000000000">25.1 Vibrational Module Input</A>
<UL>
<LI><A NAME="tex2html807"
HREF="node27.html#SECTION002711000000000000000">25.1.1 Hessian File Reuse</A>
<LI><A NAME="tex2html808"
HREF="node27.html#SECTION002712000000000000000">25.1.2 Redefining Masses of Elements</A>
<LI><A NAME="tex2html809"
HREF="node27.html#SECTION002713000000000000000">25.1.3 Animation</A>
<LI><A NAME="tex2html810"
HREF="node27.html#SECTION002714000000000000000">25.1.4 An Example Input Deck</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html811"
HREF="node28.html">26. DPLOT</A>
<UL>
<LI><A NAME="tex2html812"
HREF="node28.html#SECTION002810000000000000000">26.1 GAUSSIAN -- Gaussian Cube format</A>
<LI><A NAME="tex2html813"
HREF="node28.html#SECTION002820000000000000000">26.2 TITLE -- Title directive</A>
<LI><A NAME="tex2html814"
HREF="node28.html#SECTION002830000000000000000">26.3 LIMITXYZ -- Plot limits</A>
<LI><A NAME="tex2html815"
HREF="node28.html#SECTION002840000000000000000">26.4 SPIN -- Density to be plotted</A>
<LI><A NAME="tex2html816"
HREF="node28.html#SECTION002850000000000000000">26.5 OUTPUT -- Filename</A>
<LI><A NAME="tex2html817"
HREF="node28.html#SECTION002860000000000000000">26.6 VECTORS -- MO vector file name</A>
<LI><A NAME="tex2html818"
HREF="node28.html#SECTION002870000000000000000">26.7 WHERE -- Density evaluation</A>
<LI><A NAME="tex2html819"
HREF="node28.html#SECTION002880000000000000000">26.8 ORBITAL -- Orbital sub-space</A>
<LI><A NAME="tex2html820"
HREF="node28.html#SECTION002890000000000000000">26.9 Examples</A>
<UL>
<LI><A NAME="tex2html821"
HREF="node28.html#SECTION002891000000000000000">Charge Density</A>
<LI><A NAME="tex2html822"
HREF="node28.html#SECTION002892000000000000000">Molecular Orbital</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html823"
HREF="node29.html">27. Electron Transfer Calculations with ET</A>
<UL>
<LI><A NAME="tex2html824"
HREF="node29.html#SECTION002910000000000000000">27.1 VECTORS -- input of MO vectors for ET reactant and product states</A>
<LI><A NAME="tex2html825"
HREF="node29.html#SECTION002920000000000000000">27.2 FOCK/NOFOCK -- method for calculating the two-electron contribution to </A>
<LI><A NAME="tex2html826"
HREF="node29.html#SECTION002930000000000000000">27.3 TOL2E -- integral screening threshold</A>
<LI><A NAME="tex2html827"
HREF="node29.html#SECTION002940000000000000000">27.4 Example</A>
</UL>
<BR>
<LI><A NAME="tex2html828"
HREF="node30.html">28. Properties</A>
<UL>
<LI><A NAME="tex2html829"
HREF="node30.html#SECTION003010000000000000000">28.1 Subdirectives</A>
<UL>
<LI><A NAME="tex2html830"
HREF="node30.html#SECTION003011000000000000000">28.1.1 Nbofile</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html831"
HREF="node31.html">29. Electrostatic potentials</A>
<UL>
<LI><A NAME="tex2html832"
HREF="node31.html#SECTION003110000000000000000">29.1 Grid specification</A>
<LI><A NAME="tex2html833"
HREF="node31.html#SECTION003120000000000000000">29.2 Constraints</A>
<LI><A NAME="tex2html834"
HREF="node31.html#SECTION003130000000000000000">29.3 Restraints</A>
</UL>
<BR>
<LI><A NAME="tex2html835"
HREF="node32.html">30. Prepare</A>
<UL>
<LI><A NAME="tex2html836"
HREF="node32.html#SECTION003210000000000000000">30.1 Default database directories</A>
<LI><A NAME="tex2html837"
HREF="node32.html#SECTION003220000000000000000">30.2 System name and coordinate source</A>
<LI><A NAME="tex2html838"
HREF="node32.html#SECTION003230000000000000000">30.3 Sequence file generation</A>
<LI><A NAME="tex2html839"
HREF="node32.html#SECTION003240000000000000000">30.4 Topology file generation</A>
<LI><A NAME="tex2html840"
HREF="node32.html#SECTION003250000000000000000">30.5 Appending to an existing topology file</A>
<LI><A NAME="tex2html841"
HREF="node32.html#SECTION003260000000000000000">30.6 Generating a restart file</A>
</UL>
<BR>
<LI><A NAME="tex2html842"
HREF="node33.html">31. Molecular dynamics</A>
<UL>
<LI><A NAME="tex2html843"
HREF="node33.html#SECTION003310000000000000000">31.1 Introduction</A>
<UL>
<LI><A NAME="tex2html844"
HREF="node33.html#SECTION003311000000000000000">31.1.1 Spacial decomposition</A>
<LI><A NAME="tex2html845"
HREF="node33.html#SECTION003312000000000000000">31.1.2 Topology</A>
<LI><A NAME="tex2html846"
HREF="node33.html#SECTION003313000000000000000">31.1.3 Files</A>
<LI><A NAME="tex2html847"
HREF="node33.html#SECTION003314000000000000000">31.1.4 Databases</A>
<LI><A NAME="tex2html848"
HREF="node33.html#SECTION003315000000000000000">31.1.5 Force fields</A>
</UL>
<LI><A NAME="tex2html849"
HREF="node33.html#SECTION003320000000000000000">31.2 Format of fragment files</A>
<LI><A NAME="tex2html850"
HREF="node33.html#SECTION003330000000000000000">31.3 Creating segment files</A>
<LI><A NAME="tex2html851"
HREF="node33.html#SECTION003340000000000000000">31.4 Creating sequence files</A>
<LI><A NAME="tex2html852"
HREF="node33.html#SECTION003350000000000000000">31.5 Creating topology files</A>
<LI><A NAME="tex2html853"
HREF="node33.html#SECTION003360000000000000000">31.6 Creating restart files</A>
<LI><A NAME="tex2html854"
HREF="node33.html#SECTION003370000000000000000">31.7 Molecular simulations</A>
<LI><A NAME="tex2html855"
HREF="node33.html#SECTION003380000000000000000">31.8 System specification</A>
<LI><A NAME="tex2html856"
HREF="node33.html#SECTION003390000000000000000">31.9 Restarting and continuing simulations</A>
<LI><A NAME="tex2html857"
HREF="node33.html#SECTION0033100000000000000000">31.10 Parameter set</A>
<LI><A NAME="tex2html858"
HREF="node33.html#SECTION0033110000000000000000">31.11 Energy minimization algorithms</A>
<LI><A NAME="tex2html859"
HREF="node33.html#SECTION0033120000000000000000">31.12 Multi-configuration thermodynamic integration</A>
<LI><A NAME="tex2html860"
HREF="node33.html#SECTION0033130000000000000000">31.13 Time and integration algorithm directives</A>
<LI><A NAME="tex2html861"
HREF="node33.html#SECTION0033140000000000000000">31.14 Ensemble selection</A>
<LI><A NAME="tex2html862"
HREF="node33.html#SECTION0033150000000000000000">31.15 Velocity reassignments</A>
<LI><A NAME="tex2html863"
HREF="node33.html#SECTION0033160000000000000000">31.16 Cutoff radii</A>
<LI><A NAME="tex2html864"
HREF="node33.html#SECTION0033170000000000000000">31.17 Polarization</A>
<LI><A NAME="tex2html865"
HREF="node33.html#SECTION0033180000000000000000">31.18 External electrostatic field</A>
<LI><A NAME="tex2html866"
HREF="node33.html#SECTION0033190000000000000000">31.19 Constraints</A>
<LI><A NAME="tex2html867"
HREF="node33.html#SECTION0033200000000000000000">31.20 Long range interaction corrections</A>
<LI><A NAME="tex2html868"
HREF="node33.html#SECTION0033210000000000000000">31.21 Fixing coordinates</A>
<LI><A NAME="tex2html869"
HREF="node33.html#SECTION0033220000000000000000">31.22 Special options</A>
<LI><A NAME="tex2html870"
HREF="node33.html#SECTION0033230000000000000000">31.23 Autocorrelation function</A>
<LI><A NAME="tex2html871"
HREF="node33.html#SECTION0033240000000000000000">31.24 Print options</A>
<LI><A NAME="tex2html872"
HREF="node33.html#SECTION0033250000000000000000">31.25 Periodic updates</A>
<LI><A NAME="tex2html873"
HREF="node33.html#SECTION0033260000000000000000">31.26 Recording</A>
<LI><A NAME="tex2html874"
HREF="node33.html#SECTION0033270000000000000000">31.27 Program control options</A>
</UL>
<BR>
<LI><A NAME="tex2html875"
HREF="node34.html">32. Analysis</A>
<UL>
<LI><A NAME="tex2html876"
HREF="node34.html#SECTION003410000000000000000">32.1 System specification</A>
<LI><A NAME="tex2html877"
HREF="node34.html#SECTION003420000000000000000">32.2 Reference coordinates</A>
<LI><A NAME="tex2html878"
HREF="node34.html#SECTION003430000000000000000">32.3 File specification</A>
<LI><A NAME="tex2html879"
HREF="node34.html#SECTION003440000000000000000">32.4 Selection</A>
<LI><A NAME="tex2html880"
HREF="node34.html#SECTION003450000000000000000">32.5 Coordinate analysis</A>
<LI><A NAME="tex2html881"
HREF="node34.html#SECTION003460000000000000000">32.6 Essential dynamics analysis</A>
<LI><A NAME="tex2html882"
HREF="node34.html#SECTION003470000000000000000">32.7 Trajectory format conversion</A>
<LI><A NAME="tex2html883"
HREF="node34.html#SECTION003480000000000000000">32.8 Electrostatic potentials</A>
</UL>
<BR>
<LI><A NAME="tex2html884"
HREF="node35.html">33. Combined quantum and molecular mechanics</A>
<LI><A NAME="tex2html885"
HREF="node36.html">34. File formats</A>
<LI><A NAME="tex2html886"
HREF="node37.html">35. Pseudopotential plane-wave density functional theory (NWPW)</A>
<UL>
<LI><A NAME="tex2html887"
HREF="node37.html#SECTION003710000000000000000">35.1 PSPW Tasks</A>
<UL>
<LI><A NAME="tex2html888"
HREF="node37.html#SECTION003711000000000000000">35.1.1 Simulation Cell</A>
<LI><A NAME="tex2html889"
HREF="node37.html#SECTION003712000000000000000">35.1.2 Unit Cell Optimization</A>
<LI><A NAME="tex2html890"
HREF="node37.html#SECTION003713000000000000000">35.1.3 DPLOT</A>
<LI><A NAME="tex2html891"
HREF="node37.html#SECTION003714000000000000000">35.1.4 Wannier</A>
<LI><A NAME="tex2html892"
HREF="node37.html#SECTION003715000000000000000">35.1.5 Self-Interaction Corrections</A>
<LI><A NAME="tex2html893"
HREF="node37.html#SECTION003716000000000000000">35.1.6 Point Charge Analysis</A>
<LI><A NAME="tex2html894"
HREF="node37.html#SECTION003717000000000000000">35.1.7 Car-Parrinello</A>
<LI><A NAME="tex2html895"
HREF="node37.html#SECTION003718000000000000000">35.1.8 Adding Geometry Constraints To A Car-Parrinello Simulation</A>
<LI><A NAME="tex2html896"
HREF="node37.html#SECTION003719000000000000000">35.1.9 PSP_GENERATOR</A>
<LI><A NAME="tex2html897"
HREF="node37.html#SECTION0037110000000000000000">35.1.10 WAVEFUNCTION_INITIALIZER</A>
<LI><A NAME="tex2html898"
HREF="node37.html#SECTION0037111000000000000000">35.1.11 V_WAVEFUNCTION_INITIALIZER</A>
<LI><A NAME="tex2html899"
HREF="node37.html#SECTION0037112000000000000000">35.1.12 WAVEFUNCTION_EXPANDER</A>
<LI><A NAME="tex2html900"
HREF="node37.html#SECTION0037113000000000000000">35.1.13 STEEPEST_DESCENT</A>
</UL>
<LI><A NAME="tex2html901"
HREF="node37.html#SECTION003720000000000000000">35.2 Band Tasks</A>
<UL>
<LI><A NAME="tex2html902"
HREF="node37.html#SECTION003721000000000000000">35.2.1 Brillouin Zone</A>
</UL>
<LI><A NAME="tex2html903"
HREF="node37.html#SECTION003730000000000000000">35.3 PAW Tasks</A>
<LI><A NAME="tex2html904"
HREF="node37.html#SECTION003740000000000000000">35.4 Pseudopotential and PAW basis Libraries</A>
<LI><A NAME="tex2html905"
HREF="node37.html#SECTION003750000000000000000">35.5 NWPW RTDB Entries and DataFiles</A>
<UL>
<LI><A NAME="tex2html906"
HREF="node37.html#SECTION003751000000000000000">35.5.1 Ion Positions</A>
<LI><A NAME="tex2html907"
HREF="node37.html#SECTION003752000000000000000">35.5.2 Ion Velocities</A>
<LI><A NAME="tex2html908"
HREF="node37.html#SECTION003753000000000000000">35.5.3 Wavefunction Datafile</A>
<LI><A NAME="tex2html909"
HREF="node37.html#SECTION003754000000000000000">35.5.4 Velocity Wavefunction Datafile</A>
<LI><A NAME="tex2html910"
HREF="node37.html#SECTION003755000000000000000">35.5.5 Formatted Pseudopotential Datafile</A>
<LI><A NAME="tex2html911"
HREF="node37.html#SECTION003756000000000000000">35.5.6 One-Dimensional Pseudopotential Datafile</A>
<LI><A NAME="tex2html912"
HREF="node37.html#SECTION003757000000000000000">35.5.7 PSPW Car-Parrinello Output Datafiles</A>
</UL>
<LI><A NAME="tex2html913"
HREF="node37.html#SECTION003760000000000000000">35.6 Car-Parrinello Scheme for Ab Initio Molecular Dynamics</A>
<UL>
<LI><A NAME="tex2html914"
HREF="node37.html#SECTION003761000000000000000">35.6.1 Verlet Algorithm for Integration</A>
<LI><A NAME="tex2html915"
HREF="node37.html#SECTION003762000000000000000">35.6.2 Constant Temperature Simulations: Nose-Hoover Thermostats</A>
</UL>
<LI><A NAME="tex2html916"
HREF="node37.html#SECTION003770000000000000000">35.7 PSPW Tutorial 1: Minimizing the geometry for a C molecule</A>
<LI><A NAME="tex2html917"
HREF="node37.html#SECTION003780000000000000000">35.8 PSPW Tutorial 2: Running a Car-Parrinello Simulation</A>
<LI><A NAME="tex2html918"
HREF="node37.html#SECTION003790000000000000000">35.9 PSPW Tutorial 3: optimizing a unit cell and geometry for Silicon-Carbide</A>
<LI><A NAME="tex2html919"
HREF="node37.html#SECTION0037100000000000000000">35.10 Band Tutorial 1: Minimizing the energy of a silicon-carbide crystal by running a PSPW and Band simulation in tandem</A>
<LI><A NAME="tex2html920"
HREF="node37.html#SECTION0037110000000000000000">35.11 PAW Tutorial</A>
<LI><A NAME="tex2html921"
HREF="node37.html#SECTION0037120000000000000000">35.12 NWPW Capabilities and Limitations</A>
<LI><A NAME="tex2html922"
HREF="node37.html#SECTION0037130000000000000000">35.13 Questions and Difficulties</A>
</UL>
<BR>
<LI><A NAME="tex2html923"
HREF="node38.html">36. Controlling NWChem with Python</A>
<UL>
<LI><A NAME="tex2html924"
HREF="node38.html#SECTION003810000000000000000">36.1 How to input and run a Python program inside NWChem</A>
<LI><A NAME="tex2html925"
HREF="node38.html#SECTION003820000000000000000">36.2 NWChem extensions</A>
<LI><A NAME="tex2html926"
HREF="node38.html#SECTION003830000000000000000">36.3 Examples</A>
<UL>
<LI><A NAME="tex2html927"
HREF="node38.html#SECTION003831000000000000000">36.3.1 Hello world</A>
<LI><A NAME="tex2html928"
HREF="node38.html#SECTION003832000000000000000">36.3.2 Scanning a basis exponent</A>
<LI><A NAME="tex2html929"
HREF="node38.html#SECTION003833000000000000000">36.3.3 Scanning a basis exponent revisited.</A>
<LI><A NAME="tex2html930"
HREF="node38.html#SECTION003834000000000000000">36.3.4 Scanning a geometric variable</A>
<LI><A NAME="tex2html931"
HREF="node38.html#SECTION003835000000000000000">36.3.5 Scan using the BSSE counterpoise corrected energy</A>
<LI><A NAME="tex2html932"
HREF="node38.html#SECTION003836000000000000000">36.3.6 Scan the geometry and compute the energy and gradient</A>
<LI><A NAME="tex2html933"
HREF="node38.html#SECTION003837000000000000000">36.3.7 Reaction energies varying the basis set</A>
<LI><A NAME="tex2html934"
HREF="node38.html#SECTION003838000000000000000">36.3.8 Using the database</A>
<LI><A NAME="tex2html935"
HREF="node38.html#SECTION003839000000000000000">36.3.9 Handling exceptions from NWChem</A>
<LI><A NAME="tex2html936"
HREF="node38.html#SECTION0038310000000000000000">36.3.10 Accessing geometry information -- a temporary hack</A>
<LI><A NAME="tex2html937"
HREF="node38.html#SECTION0038311000000000000000">36.3.11 Scaning a basis exponent yet again -- plotting and handling child processes</A>
</UL>
<LI><A NAME="tex2html938"
HREF="node38.html#SECTION003840000000000000000">36.4 Troubleshooting</A>
</UL>
<BR>
<LI><A NAME="tex2html939"
HREF="node39.html">37. Interfaces to Other Programs</A>
<UL>
<LI><A NAME="tex2html940"
HREF="node39.html#SECTION003910000000000000000">37.1 NBO -- Natural Bond Orbital Analysis</A>
<LI><A NAME="tex2html941"
HREF="node39.html#SECTION003920000000000000000">37.2 DIRDYVTST -- DIRect Dynamics for Variational Transition State Theory</A>
<UL>
<LI><A NAME="tex2html942"
HREF="node39.html#SECTION003921000000000000000">37.2.1 Introduction</A>
<LI><A NAME="tex2html943"
HREF="node39.html#SECTION003922000000000000000">37.2.2 Files</A>
<LI><A NAME="tex2html944"
HREF="node39.html#SECTION003923000000000000000">37.2.3 Detailed description of the input</A>
</UL>
</UL>
<BR>
<LI><A NAME="tex2html945"
HREF="node40.html">38. Acknowledgments</A>
<LI><A NAME="tex2html946"
HREF="node41.html">A. Standard Basis Sets</A>
<LI><A NAME="tex2html947"
HREF="node42.html">B. Sample input files</A>
<UL>
<LI><A NAME="tex2html948"
HREF="node42.html#SECTION004210000000000000000">B.1 Water SCF calculation and geometry optimization in a 6-31g basis</A>
<UL>
<LI><A NAME="tex2html949"
HREF="node42.html#SECTION004211000000000000000">B.1.1 Job 1. Single point SCF energy</A>
<LI><A NAME="tex2html950"
HREF="node42.html#SECTION004212000000000000000">B.1.2 Job 2. Restarting and perform a geometry optimization</A>
</UL>
<LI><A NAME="tex2html951"
HREF="node42.html#SECTION004220000000000000000">B.2 Compute the polarizability of Ne using finite field</A>
<UL>
<LI><A NAME="tex2html952"
HREF="node42.html#SECTION004221000000000000000">B.2.1 Job 1. Compute the atomic energy</A>
<LI><A NAME="tex2html953"
HREF="node42.html#SECTION004222000000000000000">B.2.2 Job 2. Compute the energy with applied field</A>
</UL>
<LI><A NAME="tex2html954"
HREF="node42.html#SECTION004230000000000000000">B.3 SCF energy of HCO using ECPs for C and O</A>
<LI><A NAME="tex2html955"
HREF="node42.html#SECTION004240000000000000000">B.4 MP2 optimization and CCSD(T) on nitrogen</A>
</UL>
<BR>
<LI><A NAME="tex2html956"
HREF="node43.html">C. Examples of geometries using symmetry</A>
<UL>
<LI><A NAME="tex2html957"
HREF="node43.html#SECTION004310000000000000000">C.1 methanol</A>
<LI><A NAME="tex2html958"
HREF="node43.html#SECTION004320000000000000000">C.2 water</A>
<LI><A NAME="tex2html959"
HREF="node43.html#SECTION004330000000000000000">C.3 acetylene</A>
<LI><A NAME="tex2html960"
HREF="node43.html#SECTION004340000000000000000">C.4 ethylene</A>
<LI><A NAME="tex2html961"
HREF="node43.html#SECTION004350000000000000000">C.5 methane</A>
<LI><A NAME="tex2html962"
HREF="node43.html#SECTION004360000000000000000">C.6 buckminsterfullerene</A>
<LI><A NAME="tex2html963"
HREF="node43.html#SECTION004370000000000000000">C.7 porphyrin</A>
<LI><A NAME="tex2html964"
HREF="node43.html#SECTION004380000000000000000">C.8 iron penta-carbonyl</A>
<LI><A NAME="tex2html965"
HREF="node43.html#SECTION004390000000000000000">C.9 sodium crown ether</A>
<LI><A NAME="tex2html966"
HREF="node43.html#SECTION0043100000000000000000">C.10 ammonia</A>
<LI><A NAME="tex2html967"
HREF="node43.html#SECTION0043110000000000000000">C.11 benzene</A>
<LI><A NAME="tex2html968"
HREF="node43.html#SECTION0043120000000000000000">C.12 </A>
<LI><A NAME="tex2html969"
HREF="node43.html#SECTION0043130000000000000000">C.13 ferrocene</A>
<LI><A NAME="tex2html970"
HREF="node43.html#SECTION0043140000000000000000">C.14 </A>
<LI><A NAME="tex2html971"
HREF="node43.html#SECTION0043150000000000000000">C.15 trans-dichloroethylene</A>
<LI><A NAME="tex2html972"
HREF="node43.html#SECTION0043160000000000000000">C.16 </A>
<LI><A NAME="tex2html973"
HREF="node43.html#SECTION0043170000000000000000">C.17 cyclopentadiene anion</A>
<LI><A NAME="tex2html974"
HREF="node43.html#SECTION0043180000000000000000">C.18 gold tetrachloride</A>
</UL>
<BR>
<LI><A NAME="tex2html975"
HREF="node44.html">D. Running NWChem</A>
<UL>
<LI><A NAME="tex2html976"
HREF="node44.html#SECTION004410000000000000000">D.1 Sequential execution</A>
<LI><A NAME="tex2html977"
HREF="node44.html#SECTION004420000000000000000">D.2 Parallel execution on UNIX-based parallel machines
including workstation clusters using TCGMSG</A>
<LI><A NAME="tex2html978"
HREF="node44.html#SECTION004430000000000000000">D.3 Parallel execution on UNIX-based parallel machines
including workstation clusters using MPI</A>
<LI><A NAME="tex2html979"
HREF="node44.html#SECTION004440000000000000000">D.4 Parallel execution on MPPs</A>
<LI><A NAME="tex2html980"
HREF="node44.html#SECTION004450000000000000000">D.5 IBM SP</A>
<LI><A NAME="tex2html981"
HREF="node44.html#SECTION004460000000000000000">D.6 Cray T3E</A>
<LI><A NAME="tex2html982"
HREF="node44.html#SECTION004470000000000000000">D.7 Alpha systems with Quadrics switch</A>
<LI><A NAME="tex2html983"
HREF="node44.html#SECTION004480000000000000000">D.8 Windows 98 and NT</A>
<LI><A NAME="tex2html984"
HREF="node44.html#SECTION004490000000000000000">D.9 Tested Platforms and O/S versions</A>
</UL>
<BR>
<LI><A NAME="tex2html985"
HREF="node45.html">About this document ...</A>
</UL>
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Edoardo Apra
2004-05-25
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