I was runed Psi4 code through Chemcompute to get MO energy to assign HOMO LUMO energy
Im confused If i get HF. SCF or CCSD corresponding energy ?
the input code was:
#! filename=unnamed
# Psi4 Calculation input file
memory 32000 mb
molecule m {
C 0.954591949995 -0.682318626527 0.000698231345
C 0.993113878088 0.734934436760 0.011510219876
C -0.222152441354 1.444423638517 0.010080218944
C -1.405896732742 0.734445456003 -0.002767419914
C -1.424485721686 -0.681521226141 -0.013818952372
C -0.243481380060 -1.402616172031 -0.011958326123
N 2.262218754757 -1.125762450644 0.005328841940
C 3.114536641280 -0.036138695442 0.018526537270
C 2.377401343747 1.117367175567 0.022809958592
O -2.663320224474 1.314064505216 -0.004828582125
O -2.620055229165 -1.343863878096 -0.026980990177
H -0.233947570964 2.530269733861 0.019059465204
H -0.279396865092 -2.485294775496 -0.020685434005
H 2.551507652313 -2.088872181104 -0.000904505855
H 4.183721402179 -0.176697123159 0.023918462764
H 2.775902582574 2.119766115988 0.032873085338
H -2.589120681415 2.272843078508 -0.011188173641
H -3.327186996390 -0.685783167156 -0.029969818244
}
set {
basis aug-cc-pvdz
reference RHF
}
set ccenergy print 3
E, wfn = energy(‘ccsd’, return_wfn=True)
wfn.write_molden(‘Psi4.molden’)
print_variables()
print(f"Ahmed printed Energy: {E} Hartree")
print(f"Ahmed printed wfn obj: {wfn} ")
with open(‘Psi4.molden’, ‘r’) as file:
molden_contents = file.read()
print(“Molden File Contents:”)
print(molden_contents)
Output 
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.5 release
Git: Rev {HEAD} e9f4d6d
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, and A. Jiang
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 15 March 2025 01:41PM
Process ID: 13
Host: chemcompute-node-0.novalocal
PSIDATADIR: /usr/local/share/psi4
Memory: 500.0 MiB
Threads: 8
==> Input File <==
---
#! filename=unnamed
# Psi4 Calculation input file
memory 32000 mb
molecule m {
C 0.954591949995 -0.682318626527 0.000698231345
C 0.993113878088 0.734934436760 0.011510219876
C -0.222152441354 1.444423638517 0.010080218944
C -1.405896732742 0.734445456003 -0.002767419914
C -1.424485721686 -0.681521226141 -0.013818952372
C -0.243481380060 -1.402616172031 -0.011958326123
N 2.262218754757 -1.125762450644 0.005328841940
C 3.114536641280 -0.036138695442 0.018526537270
C 2.377401343747 1.117367175567 0.022809958592
O -2.663320224474 1.314064505216 -0.004828582125
O -2.620055229165 -1.343863878096 -0.026980990177
H -0.233947570964 2.530269733861 0.019059465204
H -0.279396865092 -2.485294775496 -0.020685434005
H 2.551507652313 -2.088872181104 -0.000904505855
H 4.183721402179 -0.176697123159 0.023918462764
H 2.775902582574 2.119766115988 0.032873085338
H -2.589120681415 2.272843078508 -0.011188173641
H -3.327186996390 -0.685783167156 -0.029969818244
}
set {
basis aug-cc-pvdz
reference RHF
}
set ccenergy print 3
E, wfn = energy(‘ccsd’, return_wfn=True)
wfn.write_molden(‘Psi4.molden’)
print_variables()
print(f"Ahmed printed Energy: {E} Hartree")
print(f"Ahmed printed wfn obj: {wfn} ")
## with open(‘Psi4.molden’, ‘r’) as file:
molden_contents = file.read()
print(“Molden File Contents:”)
print(molden_contents)
Memory set to 29.802 GiB by Python driver.
Scratch directory: /scratch/
*** tstart() called on chemcompute-node-0.novalocal
*** at Sat Mar 15 13:41:37 2025
=> Loading Basis Set <=
Name: AUG-CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1-6, 8-9 entry C line 182 file /usr/local/share/psi4/basis/aug-cc-pvdz.gbs
atoms 7 entry N line 218 file /usr/local/share/psi4/basis/aug-cc-pvdz.gbs
atoms 10-11 entry O line 254 file /usr/local/share/psi4/basis/aug-cc-pvdz.gbs
atoms 12-18 entry H line 40 file /usr/local/share/psi4/basis/aug-cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
8 Threads, 30517 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.954591949995 -0.682318626527 0.000698231345 12.000000000000
C 0.993113878088 0.734934436760 0.011510219876 12.000000000000
C -0.222152441354 1.444423638517 0.010080218944 12.000000000000
C -1.405896732742 0.734445456003 -0.002767419914 12.000000000000
C -1.424485721686 -0.681521226141 -0.013818952372 12.000000000000
C -0.243481380060 -1.402616172031 -0.011958326123 12.000000000000
N 2.262218754757 -1.125762450644 0.005328841940 14.003074004430
C 3.114536641280 -0.036138695442 0.018526537270 12.000000000000
C 2.377401343747 1.117367175567 0.022809958592 12.000000000000
O -2.663320224474 1.314064505216 -0.004828582125 15.994914619570
O -2.620055229165 -1.343863878096 -0.026980990177 15.994914619570
H -0.233947570964 2.530269733861 0.019059465204 1.007825032230
H -0.279396865092 -2.485294775496 -0.020685434005 1.007825032230
H 2.551507652313 -2.088872181104 -0.000904505855 1.007825032230
H 4.183721402179 -0.176697123159 0.023918462764 1.007825032230
H 2.775902582574 2.119766115988 0.032873085338 1.007825032230
H -2.589120681415 2.272843078508 -0.011188173641 1.007825032230
H -3.327186996390 -0.685783167156 -0.029969818244 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.08911 B = 0.02803 C = 0.02132 [cm^-1]
Rotational constants: A = 2671.43577 B = 840.22126 C = 639.18498 [MHz]
Nuclear repulsion = 577.909070003520355
Charge = 0
Multiplicity = 1
Electrons = 78
Nalpha = 39
Nbeta = 39
==> Algorithm <==
SCF Algorithm Type is PK.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: AUG-CC-PVDZ
Blend: AUG-CC-PVDZ
Number of shells: 134
Number of basis functions: 316
Number of Cartesian functions: 338
Spherical Harmonics?: true
Max angular momentum: 2
==> Integral Setup <==
Using in-core PK algorithm.
Calculation information:
Number of atoms: 18
Number of AO shells: 134
Number of primitives: 324
Number of atomic orbitals: 338
Number of basis functions: 316
Integral cutoff 1.00e-12
Number of threads: 8
Performing in-core PK
Using 2508657482 doubles for integral storage.
We computed 40557650 shell quartets total.
Whereas there are 40910535 unique shell quartets.
==> DiskJK: Disk-Based J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
Memory [MiB]: 22888
Schwarz Cutoff: 1E-12
OpenMP threads: 8
Minimum eigenvalue in the overlap matrix is 1.2740134189E-06.
Reciprocal condition number of the overlap matrix is 8.1206721068E-08.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
---
Irrep Nso Nmo
---
A 316 316
---
Total 316 316
---
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@RHF iter SAD: -511.04690308021509 -5.11047e+02 0.00000e+00
@RHF iter 1: -510.95701739613901 8.98857e-02 2.25177e-03 DIIS
@RHF iter 2: -511.19480049476891 -2.37783e-01 1.08935e-03 DIIS
@RHF iter 3: -511.25008486977174 -5.52844e-02 2.49428e-04 DIIS
@RHF iter 4: -511.25394694388882 -3.86207e-03 1.07007e-04 DIIS
@RHF iter 5: -511.25463390630671 -6.86962e-04 1.79043e-05 DIIS
@RHF iter 6: -511.25467047148362 -3.65652e-05 9.14189e-06 DIIS
@RHF iter 7: -511.25467983573463 -9.36425e-06 3.06465e-06 DIIS
@RHF iter 8: -511.25468201003468 -2.17430e-06 1.15255e-06 DIIS
@RHF iter 9: -511.25468235177340 -3.41739e-07 5.65464e-07 DIIS
@RHF iter 10: -511.25468242899433 -7.72209e-08 2.66086e-07 DIIS
@RHF iter 11: -511.25468245124506 -2.22507e-08 9.48651e-08 DIIS
@RHF iter 12: -511.25468245327369 -2.02863e-09 4.27572e-08 DIIS
@RHF iter 13: -511.25468245355967 -2.85979e-10 1.50285e-08 DIIS
@RHF iter 14: -511.25468245359821 -3.85398e-11 5.32748e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -20.605479 2A -20.588593 3A -15.609655
4A -11.301729 5A -11.299160 6A -11.275084
7A -11.272323 8A -11.244609 9A -11.236277
10A -11.232534 11A -11.224023 12A -1.419913
13A -1.386512 14A -1.296277 15A -1.131057
16A -1.058381 17A -1.000881 18A -0.975902
19A -0.869897 20A -0.815683 21A -0.793938
22A -0.766780 23A -0.721444 24A -0.688997
25A -0.672231 26A -0.613036 27A -0.608414
28A -0.607710 29A -0.590248 30A -0.580942
31A -0.575313 32A -0.552985 33A -0.552213
34A -0.539227 35A -0.493763 36A -0.440172
37A -0.381720 38A -0.294892 39A -0.272034
Virtual:
40A 0.031104 41A 0.032129 42A 0.041424
43A 0.052070 44A 0.055489 45A 0.075164
46A 0.078074 47A 0.088106 48A 0.106916
49A 0.115325 50A 0.123188 51A 0.124023
52A 0.128894 53A 0.133120 54A 0.140887
55A 0.141772 56A 0.143692 57A 0.144393
58A 0.149342 59A 0.154700 60A 0.163092
61A 0.167591 62A 0.170599 63A 0.174196
64A 0.181647 65A 0.189380 66A 0.193595
67A 0.195905 68A 0.204515 69A 0.206840
70A 0.211338 71A 0.226129 72A 0.226287
73A 0.240584 74A 0.245210 75A 0.245592
76A 0.264977 77A 0.268060 78A 0.283788
79A 0.286517 80A 0.288159 81A 0.290042
82A 0.300739 83A 0.301984 84A 0.312210
85A 0.319069 86A 0.328672 87A 0.334856
88A 0.335786 89A 0.352864 90A 0.359876
91A 0.365013 92A 0.374135 93A 0.376209
94A 0.379748 95A 0.383027 96A 0.386227
97A 0.402425 98A 0.411278 99A 0.419168
100A 0.429243 101A 0.429933 102A 0.435515
103A 0.447969 104A 0.453877 105A 0.455283
106A 0.473233 107A 0.474452 108A 0.488317
109A 0.492645 110A 0.499157 111A 0.506286
112A 0.509795 113A 0.524451 114A 0.531139
115A 0.541041 116A 0.551812 117A 0.554722
118A 0.586587 119A 0.590460 120A 0.591514
121A 0.601473 122A 0.603799 123A 0.609465
124A 0.612047 125A 0.624428 126A 0.631781
127A 0.641871 128A 0.656455 129A 0.666507
130A 0.673240 131A 0.677628 132A 0.681217
133A 0.687952 134A 0.690122 135A 0.693638
136A 0.697839 137A 0.710668 138A 0.714035
139A 0.716617 140A 0.729779 141A 0.736358
142A 0.743148 143A 0.750064 144A 0.762521
145A 0.774151 146A 0.777745 147A 0.793516
148A 0.803806 149A 0.814953 150A 0.820569
151A 0.846659 152A 0.856389 153A 0.859724
154A 0.871457 155A 0.882386 156A 0.894994
157A 0.897853 158A 0.901613 159A 0.906530
160A 0.936568 161A 0.946073 162A 0.954773
163A 0.956356 164A 0.963839 165A 0.974227
166A 0.998944 167A 1.002874 168A 1.020131
169A 1.021138 170A 1.033097 171A 1.037350
172A 1.044347 173A 1.058046 174A 1.084784
175A 1.090880 176A 1.107154 177A 1.110426
178A 1.113573 179A 1.130046 180A 1.140163
181A 1.149466 182A 1.165064 183A 1.167808
184A 1.200331 185A 1.224587 186A 1.236374
187A 1.262267 188A 1.270340 189A 1.295961
190A 1.308886 191A 1.312194 192A 1.320348
193A 1.347916 194A 1.368024 195A 1.385492
196A 1.403198 197A 1.422831 198A 1.450147
199A 1.473220 200A 1.482167 201A 1.513629
202A 1.515925 203A 1.532244 204A 1.533742
205A 1.546476 206A 1.582869 207A 1.588035
208A 1.601877 209A 1.625148 210A 1.627036
211A 1.643862 212A 1.663294 213A 1.672634
214A 1.688311 215A 1.695870 216A 1.696276
217A 1.721673 218A 1.730300 219A 1.740454
220A 1.741593 221A 1.749957 222A 1.780014
223A 1.780921 224A 1.782073 225A 1.828089
226A 1.843363 227A 1.859159 228A 1.863690
229A 1.875412 230A 1.881727 231A 1.900616
232A 1.920295 233A 1.936816 234A 1.952257
235A 1.958313 236A 1.981189 237A 1.986842
238A 2.010869 239A 2.042037 240A 2.050374
241A 2.093521 242A 2.099123 243A 2.107456
244A 2.110368 245A 2.122066 246A 2.137166
247A 2.150374 248A 2.159139 249A 2.177966
250A 2.189065 251A 2.208531 252A 2.230480
253A 2.232836 254A 2.242528 255A 2.270840
256A 2.278619 257A 2.284602 258A 2.297334
259A 2.324590 260A 2.329846 261A 2.341018
262A 2.343733 263A 2.376148 264A 2.390898
265A 2.399941 266A 2.408476 267A 2.456883
268A 2.471365 269A 2.511895 270A 2.559712
271A 2.564160 272A 2.578156 273A 2.606564
274A 2.646232 275A 2.646532 276A 2.657162
277A 2.731953 278A 2.736702 279A 2.760865
280A 2.784950 281A 2.871492 282A 2.882803
283A 2.884905 284A 2.901738 285A 2.939416
286A 2.950437 287A 2.993824 288A 3.026321
289A 3.034888 290A 3.080560 291A 3.115528
292A 3.160830 293A 3.204109 294A 3.220650
295A 3.255507 296A 3.299135 297A 3.372999
298A 3.406937 299A 3.470602 300A 3.601494
301A 3.661332 302A 3.728045 303A 3.745729
304A 3.754445 305A 3.776794 306A 3.792713
307A 3.809409 308A 3.856205 309A 3.919164
310A 3.954443 311A 4.025547 312A 4.081390
313A 4.227598 314A 4.388499 315A 4.450966
316A 4.758385
Final Occupation by Irrep:
A
DOCC [ 39 ]
@RHF Final Energy: -511.25468245359821
=> Energetics <=
Nuclear Repulsion Energy = 577.9090700035203554
One-Electron Energy = -1843.1474439583616913
Two-Electron Energy = 753.9836915012431291
Total Energy = -511.2546824535982068
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: 2.8568 Y: 1.3964 Z: 0.0121
Electronic Dipole Moment: [e a0]
X: -2.2107 Y: -0.9969 Z: -0.0165
Dipole Moment: [e a0]
X: 0.6461 Y: 0.3995 Z: -0.0044 Total: 0.7597
Dipole Moment: [D]
X: 1.6423 Y: 1.0154 Z: -0.0111 Total: 1.9309
*** tstop() called on chemcompute-node-0.novalocal at Sat Mar 15 13:43:05 2025
Module time:
user time = 254.18 seconds = 4.24 minutes
system time = 23.21 seconds = 0.39 minutes
total time = 88 seconds = 1.47 minutes
Total time:
user time = 254.18 seconds = 4.24 minutes
system time = 23.21 seconds = 0.39 minutes
total time = 88 seconds = 1.47 minutes
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 8
Number of atoms: 18
Number of AO shells: 134
Number of SO shells: 134
Number of primitives: 324
Number of atomic orbitals: 338
Number of basis functions: 316
Number of irreps: 1
Integral cutoff 1.00e-12
Number of functions per irrep: [ 316 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 1100884772 non-zero two-electron integrals.
Stored in file 33.
*** tstart() called on chemcompute-node-0.novalocal
*** at Sat Mar 15 13:46:00 2025
Wfn Parameters:
--------------------
Wavefunction = CCSD
Number of irreps = 1
Number of MOs = 316
Number of active MOs = 316
AO-Basis = NONE
Semicanonical = false
Reference = RHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A 316 0 39 0 277 0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 1
Constructing frozen core operators
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.