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Transfer of molecular orbitals between different computers

In order to be able to transfer molecular orbital coefficients between different computer systems, an option is provided for formatted punching and formatted reading of the molecular orbital coefficients. The options are .PUNCHOUTPUTORBITALS   or .PUNCHINPUTORBITALS  

in input group *ORBITAL INPUT  . The first option is used to punch the orbitals at the end of the optimization, while the second option is used to punch some molecular orbitals  already available on the "f21" file, for instance the converged orbitals from a previous calculation. The orbitals can then be transferred to another computer and appended to the SIRIUS input there. The orbitals may then be read by DALTON using the .MOSTART   followed by .FORM18   option (with this option DALTON will, after having finished the **WAVE FUNCTION   input module, search the input file for either the **MOLORB   keyword or the **NATORB   keyword and expect the orbital coefficients to follow immediately afterwards).



Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997