The CLUSTER file

The CLUSTER file contains information regarding the system you are interested in and how you want NRLMOL to do the problem. The following is a sample CLUSTER file for ET with line numbers included for reference.

1       GGA-PBE*GGA-PBE          (DF TYPE EXCHANGE*CORRELATION)
2       GRP                       (TD, OH, IH, X, Y, XY, ... OR GRP)
3       6                        (NUMBER OF INEQUIV. ATOMS IN CH4)
4       1.28  0.00  0.00  6  ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON)
5       6.41  1.27  0.00  6  ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON)
6       11.86  1.45  0.00  6  ALL (R, Z, PSEUDOPOT. TYPE FOR CARBON)
7       3.23  3.05  0.00 16  ALL (R, Z, PSEUDOPOT. TYPE FOR SELENIUM)
8       8.96  3.38  0.00 16  ALL (R, Z, PSEUDOPOT. TYPE FOR SULFER)
9       12.86  2.10  1.68  1  ALL (R, Z, PSEUDOPOT. TYPE FOR HYDROGEN)
10      0.0 0.0                  (NET CHARGE AND NET SPIN)