Search:

# Input File ZMAT

The ZMAT file consists of several sections as shown below in the following example

   Water CC-LR/DZP at experimental equilibrium geometry        <------ title   O   H 1 R   H 1 R 2 A                                                   <------ geometry      R=0.958   A=104.5      *CFOUR(CALC=CCSD,BASIS=DZP,EXCITE=EOMCC)                    <----- cfour keyword section      %excite*   1   1                                                           <---- additional input sections   1 5 0 6 0 1.0


The first three sections have to be always supplied, while the fourth section is optional (dependent on the chosen computational approach).