| 1 |
PSIF_OPTKING |
|
| 11 |
PSIF_GRAD |
geometry optimization, geometry, and gradient; currently is an ASCII file like output.grad |
| 12 |
PSIF_INTCO |
internal coordinates file, currently is ASCII file like output.intco |
| 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 |
| 100 |
PSIF_CC_INFO |
|
| 101 |
PSIF_CC_OEI |
|
| 102 |
PSIF_CC_AINTS |
|
| 103 |
PSIF_CC_BINTS |
|
| 104 |
PSIF_CC_CINTS |
|
| 105 |
PSIF_CC_DINTS |
|
| 106 |
PSIF_CC_EINTS |
|
| 107 |
PSIF_CC_FINTS |
|
| 108 |
PSIF_CC_DENOM |
|
| 109 |
PSIF_CC_TAMPS |
|
| 110 |
PSIF_CC_GAMMA |
|
| 111 |
PSIF_CC_MISC |
|
| 112 |
PSIF_CC_HBAR |
|
| 113 |
PSIF_CC_OEI_NEW |
|
| 114 |
PSIF_CC_GAMMA_NEW |
|
| 115 |
PSIF_CC_AINTS_NEW |
|
| 116 |
PSIF_CC_BINTS_NEW |
|
| 117 |
PSIF_CC_CINTS_NEW |
|
| 118 |
PSIF_CC_DINTS_NEW |
|
| 119 |
PSIF_CC_EINTS_NEW |
|
| 120 |
PSIF_CC_FINTS_NEW |
|
| 121 |
PSIF_CC_LAMBDA |
|
| 122 |
PSIF_CC_RAMPS |
|
| 123 |
PSIF_CC_LAMPS |
|
| 124 |
PSIF_CC_LR |
|
| 125 |
PSIF_CC_DIIS_ERR |
|
| 126 |
PSIF_CC_DIIS_AMP |
|
| 127 |
PSIF_CC_TMP |
|
| 128 |
PSIF_CC_TMP0 |
|
| 129 |
PSIF_CC_TMP1 |
|
| 130 |
PSIF_CC_TMP2 |
|
| 131 |
PSIF_CC_TMP3 |
|
| 132 |
PSIF_CC_TMP4 |
|
| 133 |
PSIF_CC_TMP5 |
|
| 134 |
PSIF_CC_TMP6 |
|
| 135 |
PSIF_CC_TMP8 |
|
| 137 |
PSIF_CC_TMP9 |
|
| 138 |
PSIF_CC_TMP10 |
|
| 139 |
PSIF_CC_TMP11 |
|
| 140 |
PSIF_EOM_D |
|
| 141 |
PSIF_EOM_CME |
|
| 142 |
PSIF_EOM_Cme |
|
| 143 |
PSIF_EOM_CMNEF |
|
| 144 |
PSIF_EOM_Cmnef |
|
| 145 |
PSIF_EOM_CMnEf |
|
| 146 |
PSIF_EOM_SIA |
|
| 147 |
PSIF_EOM_Sia |
|
| 148 |
PSIF_EOM_SIJAB |
|
| 149 |
PSIF_EOM_Sijab |
|
| 150 |
PSIF_EOM_SIjAb |
|
| 151 |
PSIF_EOM_R |
holds residual |
| 152 |
PSIF_CC_GLG |
left-hand psi for g.s. parts of cc-density |
| 153 |
PSIF_CC_GL |
left-hand psi for e.s. parts of cc-density |
| 154 |
PSIF_CC_GR |
right-hand eigenvector for cc-density |
| 155 |
PSIF_EOM_TMP1 |
intermediates just for single contractions |
| 156 |
PSIF_EOM_TMP0 |
temporary copies of density |
| 157 |
PSIF_EOM_TMP_XI |
intermediates for xi computation |
| 158 |
PSIF_EOM_XI |
xi = dE/dt amplitudes |
| 159 |
PSIF_EOM_TMP |
intermediates used more than once |
| 160 |
PSIF_CC3_HET1 |
[H,e^T1] |
| 161 |
PSIF_CC3_HC1 |
[H,C1] |
| 162 |
PSIF_CC3_HC1ET1 |
[[H,e^T1],C1] |
| 163 |
PSIF_CC3_MISC |
various intermediates needed in CC3 codes |
| 164 |
PSIF_CC2_HET1 |
[H,e^T1] |
| 180 |
PSIF_SCF_MOS |
Save SCF orbitals for re-use later as guess, etc. |
| 181 |
PSIF_DFMP2_AIA |
Unfitted three-index MO ints for DFMP2 |
| 182 |
PSIF_DFMP2_QIA |
Fitted-three index MO ints for DFMP2 |
| 183 |
PSIF_ADC |
ADC |
| 184 |
PSIF_ADC_SEM |
ADC |
| 190 |
PSIF_SAPT_DIMER |
SAPT Two-Body Dimer |
| 191 |
PSIF_SAPT_MONOMERA |
SAPT Two-Body Mon A |
| 192 |
PSIF_SAPT_MONOMERB |
SAPT Two-Body Mon B |
| 193 |
PSIF_SAPT_AA_DF_INTS |
SAPT AA DF Ints |
| 194 |
PSIF_SAPT_AB_DF_INTS |
SAPT AB DF Ints |
| 195 |
PSIF_SAPT_BB_DF_INTS |
SAPT BB DF Ints |
| 196 |
PSIF_SAPT_AMPS |
SAPT Amplitudes |
| 197 |
PSIF_SAPT_TEMP |
SAPT Temporary worlds fastest code file |
| 198 |
PSIF_SAPT_LRINTS |
SAPT0 2-Body linear response LDA integrals |
| 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 |
|
| 250 |
PSIF_DCC_IJAK |
CEPA/CC (ij|ak) |
| 251 |
PSIF_DCC_IJAK2 |
CEPA/CC (ij|ak) |
| 252 |
PSIF_DCC_ABCI |
CEPA/CC (ia|bc) |
| 253 |
PSIF_DCC_ABCI2 |
CEPA/CC (ia|bc) |
| 254 |
PSIF_DCC_ABCI3 |
CEPA/CC (ia|bc) |
| 255 |
PSIF_DCC_ABCI4 |
CEPA/CC (ia|bc) |
| 256 |
PSIF_DCC_ABCI5 |
CEPA/CC (ia|bc) |
| 257 |
PSIF_DCC_ABCD1 |
CEPA/CC (ab|cd)+ |
| 258 |
PSIF_DCC_ABCD2 |
CEPA/CC (ab|cd)- |
| 259 |
PSIF_DCC_IJAB |
CEPA/CC (ij|ab) |
| 260 |
PSIF_DCC_IAJB |
CEPA/CC (ia|jb) |
| 261 |
PSIF_DCC_IJKL |
CEPA/CC (ij|kl) |
| 262 |
PSIF_DCC_OVEC |
CEPA/CC old vectors for diis |
| 263 |
PSIF_DCC_EVEC |
CEPA/CC error vectors for diis |
| 264 |
PSIF_DCC_R2 |
CEPA/CC residual |
| 265 |
PSIF_DCC_TEMP |
CEPA/CC temporary storage |
| 266 |
PSIF_DCC_T2 |
CEPA/CC t2 amplitudes |
| 267 |
PSIF_DCC_QSO |
DFCC 3-index integrals |
| 270 |
PSIF_DCC_SORT_START |
CEPA/CC integral sort starting file number |
| 271 |
PSIF_SAPT_CCD |
SAPT2+ CCD Utility File |
| 272 |
PSIF_HESS |
Hessian Utility File |
