QST2 requires two molecule specifications, for the reactants and products, as its input, while QST3 requires three molecule specifications: the reactants, the products, and an initial structure for the transition state, in that order.. If no action code is included, the default action is to add the specified coordinate.. For the Hartree-Fock, CIS, MP2, MP3, MP4(SDQ), CID, CISD, CCD, CCSD, QCISD, BD, CASSCF, and all DFT and semi-empirical methods, the default algorithm for both minimizations (optimizations to a local minimum) and optimizations to transition states and higher-order saddle points is the Berny algorithm using GEDIIS Li06 in redundant internal coordinates Pulay79, Fogarasi92, Pulay92, Baker93, Peng93, Peng96 (corresponding to the Redundant option).
Atom numbering begins at 1, and any dummy atoms are not counted Read Checkpoint File Gaussian Code Letter IndicatingThe atom numbers are followed by a one-character code letter indicating the coordinate modification to be performed; the action code is sometimes followed by additional required parameters as indicated above.. Note that CASSCFSlaterDet is needed in order to locate a conical intersection between a singlet state and a triplet state.
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When used in conjunction with QST2 or QST3, a ModRedundant input section must follow each geometry specification.. Increment the coordinate by stepsize a total of nsteps times, performing an optimization from each resulting starting geometry.. In this case, min and max are each pairs of numbers, specifying the two orthogonal bending components.. This option requires the reactant and product structures as input, specified in two consecutive groups of title and molecule specification sections.
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This option requires a separate input section following the geometry specification.. The geometry will be adjusted until a stationary point on the potential surface is found.. The order of the atoms must be identical within all molecule specifications For a review article on optimization and related subjects, see Hratchian05a.. The default algorithm for all methods lacking analytic gradients is the eigenvalue-following algorithm ( OptEF ).. Min and max only apply to coordinate specifications containing wildcards The action then specified by the action code is taken only if the value of the coordinate is in the min max range (or below maximum value if min is not given).. Cited from Using Gaussian Checkpoint Files David Young Cytoclonal Pharmaceutics Inc.. I am always confused about how to use chk file in Gaussian09 The following is a good instruction for it. 0041d406d9