![]() SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASISĭonor NBO (i) Acceptor NBO (j) kcal/mol a.u. A molden file with information about the geometry optimization. Some of the lines of the 2nd order perturbation theory section: The z-matrix is created by choosing the first atom in the xyz-file and put that in top. 47, is not recognized in such an old NBO version Keyword "FORMAT=PRECISE", that is used to specify the format of the data in the file. Alternatively, psi4 1.1 s molden files can be converted to a. Maybe the problem is on my NBO very old version, which may have a different definition of the precision of the data. UPD3: The following input file shown an example how to export the natural orbitals for. I tried different basis set (def2TZVPPD and def2SVP) with similar outcome. Chemcraft provides an interface to import/export coordinates of atoms in text. ![]() natural orbitals, this should be enough to reconstruct the density matrix as well. Coordinates in either standard or input/Z-matrix orientation are read from. I opened this file with Multiwfn 3.8 -the version without the graphic interface- installed on centos Linux, next I used the sequence of options 100-2-8-(name of the 47 file)-1. The recommended alternative is to use the interface to the molden. molden.input file with orca_2mkl program (with -molden option). The wavefunction that I am using comes from an ORCA 5.0 job, from which I used the gbw file to obtain a. Click Add Line in the ZMatrix Editor and you’ll see a. last optimized point in the path (check the file. Moreover, I don't have a way to keep track of which atoms in the original PDB numbering correspond to which atoms in the Z-matrix returned by Molden. ![]() You can actually build a molecule pretty quickly with molden. End of z-matrix > EXPORT MOLCASMAXITER800 > Do while &SEWARD. So far I've seen that Molden can do this, but it has a terrible interface and I don't know how to script it. I am using NBO 5.0 (Is pretty old, but the one for which I have a license). But for more unique structures, one of the first things you’ll want to be able to do is to build your molecule from scratch. ![]()
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