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
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
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
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
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
92	PSIF_SO_PKSUPER1
93	PSIF_SO_PKSUPER2
94	PSIF_HALFT0
95	PSIF_HALFT1
97	PSIF_DFSCF_BJ	B Matrix containing 3-index tensor in AOs with J^-1/2 for use with 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
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
350	PSIF_CI_HD_FILE	DETCI H diagonal
351	PSIF_CI_C_FILE	DETCI CI coeffs
352	PSIF_CI_S_FILE	DETCI sigma coeffs
353	PSIF_CI_D_FILE	DETCI D correction vectors
400	PSIF_DCT_DPD	DCT DPD handle
401	PSIF_DCT_DENSITY	DCT density