Error Reading Variable X0
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....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8This error message was produced by the following input file. Can you see what's wrong? $contrl runtyp=optimize $end$basis gbasis=pm3 $end $dataTitleC1N 7.0 -0.39094 1.95659 0.14008H 1.0 0.38874 error reading variable cannot access memory at address 1.60529 -0.40413H 1.0 -0.08386 2.76975 0.70945H 1.0 -0.72485 1.22934 0.80007H 1.0 -1.14035 2.30329
Error Reading Variable Could Not Find The Frame Base For
-0.48754O 8.0 -0.64579 0.16732 2.03360H 1.0 -0.26212 -0.73042 2.10569H 1.0 -1.00756 0.26750 2.93979O 8.0 -1.80535 3.31298 -1.59619H 1.0 -1.39440 gdb error reading variable 3.81065 -2.33214H 1.0 -2.74148 3.57968 -1.71559O 8.0 0.26578 4.05264 1.54485H 1.0 1.03270 4.27032 2.11226H 1.0 -0.26135 4.87344 1.64760 $endThe answer is the missing space in front of the $basis, and the ideum solution is to add a space in front of it, just like for $contrl and $basis.Why does GAMESS complain about a line in $data when the problem is with $basis? The reason is that it is possible to specify a basis set for each atom in $data, so GAMESS tries to read this information if no $basis group is found.The error message would
Idiom
clearly benefit from the line: "Did you mean to specify a $basis group?" Posted by Jan Jensen at 21:13 Email ThisBlogThis!Share to TwitterShare to FacebookShare to Pinterest Labels: gamess, getting started Reactions: Post a Comment Newer Post Older Post Home Subscribe to: Post Comments (Atom) Pages Home Questions about the book Errors in the book Jan Jensen's CV Computational Chemistry Daily #compchem on Twitter #compchem Tweets The Book Review in Chemistry WorldReview in ChemPhysChemReview in J. Chem. Ed.Review on Amazon.caReview on Amazon.comThe Electronic Color Supplement About Me Jan Jensen I am a computational chemist working at the University of Copenhagen. I work on protein design, quantum chemistry methods, and visualization View my complete profile Posts by category: click to see posts on a particular subject animating math (1) avogadro (25) biochemistry (10) books (11) ChemDoodle Web Components (4) cheminformatics (3) color figures from the book (27) Computational Chemistry Highlights (55) crosspost (2) electrostatic potential maps (10) epub (5) excerpts from the book (5) gamess (31) GaussView (3) general chemistry (13) getting started (11) inorganic chemistry (3) intermolecular interactions (5) interpreting results (8) iPad (8) jmol (29) JSmol (4)
test input isthis (in internal coords as I want to modify molecule later): $control coord=zmt units=angs scftyp=ROB3LYP runtyp=optimize chrg=0mult=1 $basis=31 ngauss=4$zmat$END$DATAoptimisation benzene:rob3lypcnv 6 xc6 x 1.40304c1 c6 d1 x a2c2 c1 d2 c6 120. x 0. 0c3 c2 d3 c1 120. x 0. http://molecularmodelingbasics.blogspot.com/2009/12/common-error-messages-in-gamess-error.html 0c4 c3 d4 c2 120. x 0. 0c5 c4 d5 c3 120. x 0. 0x1 c2 1.5 c3 90. c4 -90. 0x2 c3 1.5 c4 90. c5 -90. 0x3 c4 1.5 c5 90. c6 -90. 0x4 c5 1.5 c6 90. c1 http://www.ccl.net/chemistry/resources/messages/2002/10/23.012-dir/ -90. 0x5 c6 1.5 c1 90. c2 -90. 0x6 c1 1.5 c2 90. c3 -90. 0h1 c6 h1c6 c1 120. x6 -90. 0h2 c1 h2c1 c2 120. x1 -90. 0h3 c2 h3c2 c3 120. x2 -90. 0h4 c3 h4c3 c4 120. x3 -90. 0h5 c4 h5c4 c5 120. x4 -90. 0h6 c5 h6c5 c6 120. x5 -90.variables:d1=1.40585969d2=1.38805889d3=1.40479196d4=1.40323351d5=1.38686601h1c6=1.08160985h2c1=1.08108159h3c2=1.36420291h4c3=1.08174779h5c4=1.0823553h6c5=1.08236572constants:a2 60.0$END BUT: get following error message: RUN TITLE ---------optimisationbenzene:rob3lyp THE POINT GROUP OF THE MOLECULE IS CNVTHE ORDER OF THE PRINCIPAL AXIS IS 6**** ERROR READING VARIABLE NGAUSS CHECK COLUMN 4c6 x 1.40304 ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8**** ERROR READING VARIABLE SCFAC CHECK COLUMN 4c6 x 1.40304 ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V.. Im not sure what Im doing wrong! Any help is gratefully received. Many thanks Helen
G G AAAAA M M E S S GGG A A M M EEEE SSSS SSSS https://www.spec.org/hpc96/docs/RelatedPublications/gamess/intro.html Original program assembled by the staff of the NRCC: M. Dupuis, D. Spangler, and J. J. Wendoloski National Resource for Computations in Chemistry Software Catalog, University of California: Berkeley, CA (1980), Program QG01 This version of GAMESS is described in M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.Comput.Chem. 14, 1347-1363(1993) Section 1 - INTRO.DOC - Overview Section 2 - error reading INPUT.DOC - Input Description Section 3 - TESTS.DOC - Input Examples Section 4 - REFS.DOC - Further Information Section 5 - PROG.DOC - Programmer's Reference Section 6 - IRON.DOC - Hardware Specifics Questions about GAMESS may be addressed to: Mike Schmidt = mike@si.fi.ameslab.gov = 515-294-9796 E-mail is much, much, much preferred to phone calls! A wide range of quantum chemical computations are possible using GAMESS, which error reading variable 1. Calculates -RHF- SCF molecular wavefunctions. 2. Calculates -UHF- SCF molecular wavefunctions. 3. Calculates -ROHF- SCF molecular wavefunctions. 4. Calculates -GVB- SCF molecular wavefunctions. 5. Calculates -MCSCF- wavefunctions. 6. Calculates -CI- wavefunctions using the unitary group method. 7. Calculates analytic energy gradients for all these wavefunctions except -CI-. 8. Optimizes molecular geometries using the energy gradient, in terms of Cartesian or internal coords. 9. Searches for potential energy surface saddle points. 10. Traces the intrinsic reaction path from a saddle point to reactants or products. 11. Computes normal modes, vibrational frequencies, and IR intensities. 12. Computes radiative transition probabilities, and spin-orbit coupling constants. 13. Calculates the second order Moller-Plesset energy correction for RHF, UHF, and ROHF wavefunctions. 14. Obtains localized orbitals by the Foster-Boys, Edmiston-Ruedenberg, or Pipek-Mezey methods. 15. Calculates the following molecular properties: a. dipole, quadrupole, and octupole moments b. electrostatic potential c. electric field and electric field gradients d. electron density and spin density e. Mulliken and Lowdin population analysis f. virial theorem and energy components g. Stone's distributed multipole analysis 16. Performs semi-empirical MNDO, AM1, or PM3 calculations for RHF, UHF, or ROHF wavefunctions. 17. Applies finite electric fields, extracting the molecule's lin