The 2009.01 version of QUILD allows the user to create his/her own script for use with a QM-program (e.g. HONDO, Molcas, etc.) for which no standard interface is available yet within QUILD. For this purpose (and with the GENERIC description above), the QUILD program writes a generalized inputfile for this script that consists of the following:
Line 1:
NAT IQRUN
NAT number of atoms
IQRUN type of job:
0 single-point energy
1 single-point energy+grad
2 single-point energy+grad+Hess
Line 2 to NAT+1
ATOM X Y Z
ATOM atomname
X Cartesian X-coordinate (in Å)
Y Cartesian Y-coordinate (in Å)
Z Cartesian Z-coordinate (in Å)
Remaining lines
User provided lines on input (within DESCRIPTION block)
The user should then make sure that his/her script runs their program, and extract data from it in the following manner (the QUILD program reads these lines as free format, e.g. spaces or upper/lowercase are not important):
# ---------------------------------------------- # lines starting with # will be ignored by QUILD # ---------------------------------------------- # --------------- # number of atoms # --------------- [nat] 3 # ---------------------- # total energy (Hartree) # ---------------------- [energy] -74.964263362500 # ---------------------------- # cartesian coordinates (Bohr) # ---------------------------- [xyz] 0.0000000 0.0000000 0.0000000 [xyz] 0.0000000 -1.4572640 -1.1166010 [xyz] 0.0000000 1.4572640 -1.1166010 # -------------------- # expectation value S2 # -------------------- [s2] 0.000000000000 [sz] 0.000000000000 # ------------------------------ # energy gradient (Hartree/Bohr) # ------------------------------ [grad] 0.0000000 0.0000000 -0.0424023 [grad] 0.0000000 0.0073465 0.0212011 [grad] 0.0000000 -0.0073465 0.0212011 # ------------------------------ # Hessian matrix (Hartree/Bohr2) # ------------------------------ [hess] -0.03797442 0.00000000 0.00000000 0.01898721 0.00000000 0.00000000 [hess] 0.01898721 0.00000000 0.00000000 0.00000000 0.93011207 0.00000000 [hess] 0.00000000 -0.46505603 -0.37088899 0.00000000 -0.46505603 0.37088899 [hess] 0.00000000 0.00000000 0.62917145 0.00000000 -0.24554704 -0.31458572 [hess] 0.00000000 0.24554704 -0.31458572 0.01898721 0.00000000 0.00000000 [hess] -0.01201427 0.00000000 0.00000000 -0.00697295 0.00000000 0.00000000 [hess] 0.00000000 -0.46505603 -0.24554704 0.00000000 0.49190911 0.30821802 [hess] 0.00000000 -0.02685307 -0.06267097 0.00000000 -0.37088899 -0.31458572 [hess] 0.00000000 0.30821802 0.29686554 0.00000000 0.06267097 0.01772018 [hess] 0.01898721 0.00000000 0.00000000 -0.00697295 0.00000000 0.00000000 [hess] -0.01201427 0.00000000 0.00000000 0.00000000 -0.46505603 0.24554704 [hess] 0.00000000 -0.02685307 0.06267097 0.00000000 0.49190911 -0.30821802 [hess] 0.00000000 0.37088899 -0.31458572 0.00000000 -0.06267097 0.01772018 [hess] 0.00000000 -0.30821802 0.29686554 # ------------------------------------------------------ # example of data for S2-correction # in this case the Sz and S2 values should also be given # ------------------------------------------------------ # --------------- # number of atoms # --------------- [nat] 2 # ---------------------- # total energy (Hartree) # ---------------------- [energy] -74.362823992381 # ---------------------------- # cartesian coordinates (Bohr) # ---------------------------- [xyz] 0.0000000 0.0000000 0.0000000 [xyz] 0.0000000 1.4572640 -1.1166010 # -------------------- # expectation value S2 # -------------------- [s2] 0.753292786229 [sz] 0.500000000000
