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

6.7 FCMINT, FCM, FCMSCR, and FCMFINALFCMINT contains the full internal coordinate force constant matrix. The other files, FCM,FCMSCR, and FCMFINAL, correspond to the symmetrized, mass-weighted, and analytical forceconstant matrices, respectively. The example in Section 9.2.6 (page 88) shows how FCMINTcan be used to initialize the Hessian matrix in a geometry search.6.8 frequencyThis file is a simple ASCII free-format file that specifies the frequency or frequencies atwhich dynamic polarizabilities are computed.6.9 ISOMASSVibrational frequencies can be calculated with standard atomic masses or user-suppliedmasses—usually of isotopes. If a file named ISOMASS is found, then the vibrational frequencylogic in joda replaces the atomic masses with those found in the file. The content is freeformat ASCII, and the order of the masses must match the non-dummy centers in ZMAT.6.10 System files6.10.1 JOBARC, JAINDXThe JOBARC file stores records (named arrays) for the ACES II program system. Theaccompanying file JAINDX stores metadata about the records.6.10.2 MOINTS, GAMLAM, MOABCD, DERINT, DERGAMThese files store lists of double-precision arrays used by all of the post-SCF memberexecutables. They will be VERY large for big molecules and basis sets.6.10.3 MOL, IIII, IIJJ, IJIJ, IJKLThe MOL file is created by xjoda and stores the molecular system and basis set informationused by xvmol and any AME that uses GAMESS integrals. The IIII file stores the oneelectronintegrals and all totally symmetric two-electron integrals in the AO basis. Thisfile will be very large for big basis sets. The other three files, IIJJ, IJIJ, and IJKL storetwo-electron AO integrals that are not totally symmetric.23