.. index:: psioh .. _`apdx:psiFiles`: PSIOH Intermediate Files ======================== .. table:: Auxiliary files in |PSIfour| +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | File | File Label | Contents | +======+=============================+==========================================================================================================================+ | 1 | PSIF_OPTKING | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 11 | PSIF_FILE11 | geometry optimization, geometry, and gradient | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 12 | PSIF_INTCO | internal coordinates file, formerly intco.dat | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 16 | PSIF_3INDEX | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 31 | PSIF_DSCF | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 32 | PSIF_CHKPT | new libpsio checkpoint file number | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 33 | PSIF_SO_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 34 | PSIF_SO_PK | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 35 | PSIF_OEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 36 | PSIF_SO_ERF_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 37 | PSIF_SO_ERFC_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 38 | PSIF_SO_R12 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 39 | PSIF_SO_R12T1 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 40 | PSIF_DERINFO | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 41 | PSIF_SO_PRESORT | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 42 | PSIF_OLD_CHKPT | Until we have flexible PSIF_CHKPT this will store previous calculation info | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 43 | PSIF_CIVECT | CI vector from DETCI along with string and determinant info | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 44 | PSIF_AO_DGDBX | B-field derivative AO integrals over GIAO Gaussians -- only bra-ket permutational symmetry holds | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 45 | PSIF_AO_DGDBY | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 46 | PSIF_AO_DGDBZ | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 50 | PSIF_PSIMRCC_INTEGRALS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 51 | PSIF_PSIMRCC_RESTART | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 52 | PSIF_MCSCF | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 53 | PSIF_TPDM_HALFTRANS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 60 | PSIF_DETCAS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 61 | PSIF_LIBTRANS_DPD | libtrans: All transformed integrals in DPD format are sent here by default | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 62 | PSIF_LIBTRANS_A_HT | libtrans: Alpha half-transformed integrals in DPD format | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 63 | PSIF_LIBTRANS_B_HT | libtrans: Beta half-tranformed integrals in DPD format | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 64 | PSIF_LIBDIIS | Storage for libdiis | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 65 | PSIF_DFT_GRID | Storage for DFT/pseudospectral grid | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 66 | PSIF_DF_TENSOR | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 67 | PSIF_PS_TENSOR | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 71 | PSIF_TPDM_PRESORT | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 72 | PSIF_MO_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 73 | PSIF_MO_OPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 74 | PSIF_MO_TPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 75 | PSIF_MO_LAG | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 76 | PSIF_AO_OPDM | PSIF_AO_OPDM also contains AO Lagrangian | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 77 | PSIF_AO_TPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 78 | PSIF_DBOC | dboc: | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 79 | PSIF_MO_R12 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 80 | PSIF_MO_R12T2 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 81 | PSIF_MO_AA_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 82 | PSIF_MO_BB_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 83 | PSIF_MO_AB_TEI | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 84 | PSIF_MO_AA_TPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 85 | PSIF_MO_BB_TPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 86 | PSIF_MO_AB_TPDM | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 87 | PSIF_AA_PRESORT | AA UHF twopdm presort file | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 88 | PSIF_BB_PRESORT | BB UHF twopdm presort file | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 89 | PSIF_AB_PRESORT | AB UHF twopdm presort file | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 90 | PSIF_MO_HESS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 91 | PSIF_CPHF | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 92 | PSIF_SO_PKSUPER1 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 93 | PSIF_SO_PKSUPER2 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 94 | PSIF_HALFT0 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 95 | PSIF_HALFT1 | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 96 | PSIF_DFSCF_A | B Matrix containing 3-index tensor in AOs for use with DF-SCF | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 97 | PSIF_DFSCF_BJ | B Matrix containing 3-index tensor in AOs with J^-1/2 for use with DF-SCF | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 98 | PSIF_DFSCF_K | Exchange tensor for DF-SCF | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 99 | PSIF_DFSCF_BJI | The three-center integrals for DF-SCF | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 120 | PSIF_SAPT_DIMER | SAPT Two-Body Dimer | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 121 | PSIF_SAPT_MONOMERA | SAPT Two-Body Mon A | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 122 | PSIF_SAPT_MONOMERB | SAPT Two-Body Mon B | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 123 | PSIF_SAPT_AA_DF_INTS | SAPT AA DF Ints | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 124 | PSIF_SAPT_AB_DF_INTS | SAPT AB DF Ints | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 125 | PSIF_SAPT_BB_DF_INTS | SAPT BB DF Ints | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 126 | PSIF_SAPT_AMPS | SAPT Amplitudes | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 127 | PSIF_SAPT_TEMP | SAPT Temporary worlds fastest code file | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 128 | PSIF_SAPT_LRINTS | SAPT0 2-Body linear response LDA integrals | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 180 | PSIF_SCF_DB_MOS | Dual basis set MOs for DB-SCF or Basis-2 Guesses | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 181 | PSIF_DFMP2_AIA | Unfitted three-index MO ints for DFMP2 | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 182 | PSIF_DFMP2_QIA | Fitted-three index MO ints for DFMP2 | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 199 | PSIF_SO_D1OEI | Derivative OEIs are stored in file 199 | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 200 | PSIF_SO_D1ERI | Derivative ERIs are stored in files 200, 201, 202, etc. File 200 | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 220 | PSIF_3B_SAPT_TRIMER | SAPT Three-Body Trimer | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 221 | PSIF_3B_SAPT_DIMER_AB | SAPT Three-Body Dimer AB | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 222 | PSIF_3B_SAPT_DIMER_AC | SAPT Three-Body Dimer AC | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 223 | PSIF_3B_SAPT_DIMER_BC | SAPT Three-Body Dimer BC | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 224 | PSIF_3B_SAPT_MONOMER_A | SAPT Three-Body Mon A | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 225 | PSIF_3B_SAPT_MONOMER_B | SAPT Three-Body Mon B | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 226 | PSIF_3B_SAPT_MONOMER_C | SAPT Three-Body Mon C | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 227 | PSIF_3B_SAPT_AA_DF_INTS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 228 | PSIF_3B_SAPT_BB_DF_INTS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 229 | PSIF_3B_SAPT_CC_DF_INTS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 230 | PSIF_3B_SAPT_AMPS | | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 251 | PSIF_DCC_IJAK | CEPA/CC (ij|ak) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 252 | PSIF_DCC_IJAK2 | CEPA/CC (ij|ak) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 253 | PSIF_DCC_ABCI3 | CEPA/CC (ia|bc) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 254 | PSIF_DCC_ABCI5 | CEPA/CC (ia|bc) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 255 | PSIF_DCC_ABCD1 | CEPA/CC (ab|cd)+ | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 256 | PSIF_DCC_ABCD2 | CEPA/CC (ab|cd)- | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 257 | PSIF_DCC_IJAB | CEPA/CC (ij|ab) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 258 | PSIF_DCC_IAJB | CEPA/CC (ia|jb) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 259 | PSIF_DCC_IJKL | CEPA/CC (ij|kl) | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 260 | PSIF_DCC_OVEC | CEPA/CC old vectors for diis | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 261 | PSIF_DCC_EVEC | CEPA/CC error vectors for diis | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 262 | PSIF_DCC_R2 | CEPA/CC residual | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 263 | PSIF_DCC_TEMP | CEPA/CC temporary storage | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+ | 264 | PSIF_DCC_T2 | CEPA/CC t2 amplitudes | +------+-----------------------------+--------------------------------------------------------------------------------------------------------------------------+