# PSIOH Intermediate Files

Auxiliary files in PSI4
File | File Label | Contents
--- | --- | ---
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-transformed 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]
165 | PSIF_WK_PK | File to contain wK pre-sorted integrals for PK
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
273 | PSIF_OCC_DPD | OCC DPD
274 | PSIF_OCC_DENSITY | OCC Density
275 | PSIF_OCC_IABC | OCC out-of-core <IA|BC>
276 | PSIF_DFOCC_INTS | DFOCC Integrals
277 | PSIF_DFOCC_AMPS | DFOCC Amplitudes
278 | PSIF_DFOCC_DENS | DFOCC PDMs
279 | PSIF_DFOCC_IABC | DFOCC (IA|BC)
280 | PSIF_DFOCC_ABIC | DFOCC <AB|IC>
281 | PSIF_DFOCC_MIABC | DFOCC M_iabc
282 | PSIF_DFOCC_TEMP | DFOCC temporary storage
300 | PSIF_SAD | A SAD file (File for SAD related quantities
400 | PSIF_DCFT_DPD | DCFT DPD handle
401 | PSIF_DCFT_DENSITY | DCFT density