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