Hi, I am using "no_reorient" together with "nocom" in the SinglePoint script in the Psi4 program. Seven scripts have the same cartesian coordinates differing only by an applied EField (e.g., 0.005)which is used along +/- (x,y,z)., and one script with normal SPoint (=zero Field) as well. This provides 7 output Psi4 files with fchk format.
These fchk files are used for further calculations in the AIMll program which in turn provides the final output to be used in a third program called PolaBer. PolaBer is printing an output file with the a remark of atoms mismatch which is associated with atoms that changed position.
So, as this does not happen when using Gaussian with nosymm, is "no_reorient" together with "nocom" the equivalent command in Psi4?
Thank you for your attention and soon repply.
The easiest way would be to use "symmetry c1" keyword; see http://www.psicode.org/psi4manual/master/psithonmol.html#sec-symmetry
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