ACES II User manual version 2.7.0 (PDF) - Quantum Theory Project

joda will orient water in the yz plane. In this example, the y axis in the C 2v frameshould be the z axis in the C s frame, so SUBGRPAXIS=Z.When the true Abelian subgroup is either C 2v or D 2h , the orientation is not welldefined, and it might be necessary to run xjoda twice. If SUBGROUP=0 in the firstpass, then the reference orientation for the true Abelian subgroup can be determinedand the appropriate value of SUBGRPAXIS can be selected.NOREORI = (switch) OFFForces the program not to change the internal orientation of the molecule specifiedby the input Cartesian coordinates. To function correctly, this keyword also requiresturning off symmetry (SYMMETRY=OFF).8.1.3 System: debugPRINT = (integer) 0Controls the amount of printing in all member executables except joda. A value of1 will produce a modest amount of additional output over the default value, whichincludes some useful information such as SCF eigenvectors.JODA PRINT = (integer) 0Controls the amount of debug printing performed by joda. The higher the value, themore information is printed. Values of 25 or higher generally do not produce anythingof interest to the general user, and values greater than 999 will dump the core vectorto disk.8.1.4 I/O subsystemFILE RECSIZ = (special) -1WSets the length of the physical records used in direct access file I/O. This value shouldalways be chosen as a multiple of 512 bytes and is parsed like the MEMORY SIZE keyword.The default value (-1) determines a size based on the value of MEMORY SIZE.CACHE RECS = (integer) -1Sets the number of physical records (of length FILE RECSIZE) held in the I/O cache.The maximum number of records is 128, and the default value (-1) determines a numberbased on the value of MEMORY SIZE.INCORE = (handle) NONE45