Hi , I’m working transition metals dimer such as (Fe2,Cu2,Ag2,Au2,) on psi4.
SCF program
It’s missing the number of electrons.It must be 94 electron for Ag2.But scf program show 38 electron.
For 3d transition metals program working properly. But psi4 can not working properly 4d,5d transition metal.
Here is my input
molecule mol{
0 1
Ag
Ag 1 R
#symmetry c1
}
set {
basis def2-qzvpp
df_basis_scf def2-qzvpp-jkfit
df_basis_cc def2-qzvpp-ri
scf_type df
reference rohf
guess sad
soscf true
maxiter 50000
compute_s2 true
}
And here is my output
==> Geometry <==
Molecular point group: d2h
Full point group: D_inf_h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
AG 0.000000000000 0.000000000000 -0.600000000000 106.905096820000
AG 0.000000000000 0.000000000000 0.600000000000 106.905096820000
Running in d2h symmetry.
Rotational constants: A = ************ B = 0.21901 C = 0.21901 [cm^-1]
Rotational constants: A = ************ B = 6565.77942 C = 6565.77942 [MHz]
Nuclear repulsion = 159.194143584158297
Charge = 0
Multiplicity = 1
Electrons = 38
Nalpha = 19
Nbeta = 19
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: DEF2-QZVPP
Blend: DEF2-QZVPP
Number of shells: 44
Number of basis function: 176
Number of Cartesian functions: 232
Spherical Harmonics?: true
Max angular momentum: 4
Core potential: DEF2-QZVPP
Number of shells: 8
Number of ECP primitives: 28
Number of ECP core electrons: 56
Max angular momentum: 3
=> Loading Basis Set <=
Name: DEF2-QZVPP-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-2 entry AG line 4372 file /usr/local/programs/psi4intel/share/psi4/basis/def2-qzvpp-jkfit.gbs
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
Ag 34 34 0 0 0 0
B1g 12 12 0 0 0 0
B2g 21 21 0 0 0 0
B3g 21 21 0 0 0 0
Au 12 12 0 0 0 0
B1u 34 34 0 0 0 0
B2u 21 21 0 0 0 0
B3u 21 21 0 0 0 0
Total 176 176 19 19 19 0
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 8
Integrals threads: 8
Memory (MB): 1430
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: DEF2-QZVPP-JKFIT
Blend: DEF2-QZVPP-JKFIT
Number of shells: 98
Number of basis function: 510
Number of Cartesian functions: 768
Spherical Harmonics?: true
Max angular momentum: 6
Minimum eigenvalue in the overlap matrix is 6.4033864309E-05.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-ROHF iter 0: 384.84701785348722 3.84847e+02 0.00000e+00
Occupation by irrep:
Ag B1g B2g B3g Au B1u B2u B3u
DOCC [ 5, 1, 2, 2, 1, 4, 2, 2 ]
SOCC [ 0, 0, 0, 0, 0, 0, 0, 0 ]
@DF-ROHF iter 1: 137.67835210954050 -2.47169e+02 1.87957e-01
@DF-ROHF iter 2: -268.32970246156310 -4.06008e+02 1.93738e-01 DIIS
@DF-ROHF iter 3: -284.43489721042863 -1.61052e+01 7.49294e-02 DIIS
@DF-ROHF iter 4: -287.80721837490921 -3.37232e+00 3.14589e-02 DIIS
@DF-ROHF iter 5: -288.27900254953454 -4.71784e-01 5.81245e-03 DIIS
@DF-ROHF iter 6: -288.31433817694779 -3.53356e-02 2.09626e-03 SOSCF, nmicro = 5
@DF-ROHF iter 7: -288.32384078990253 -9.50261e-03 1.57571e-04 SOSCF, nmicro = 5
@DF-ROHF iter 8: -288.32390325668325 -6.24668e-05 2.15838e-06 SOSCF, nmicro = 5
@DF-ROHF iter 9: -288.32390326088080 -4.19755e-09 1.16808e-08 SOSCF, nmicro = 5
@DF-ROHF iter 10: -288.32390326088102 -2.27374e-13 5.90623e-11 SOSCF, nmicro = conv
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1Ag -5.365556 1B1u -4.560842 2Ag -3.736081
1B3u -3.428944 1B2u -3.428944 1B2g -3.053256
1B3g -3.053256 2B1u -2.636671 2B2u -1.340746
2B3u -1.340746 3Ag -1.198718 1B1g -1.055562
4Ag -1.055562 1Au -0.704581 3B1u -0.704581
2B3g -0.431967 2B2g -0.431967 5Ag -0.365714
4B1u -0.236355
Singly Occupied:
Virtual:
3B3u -0.026592 3B2u -0.026592 5B1u 0.047330
6Ag 0.058131 3B2g 0.066150 3B3g 0.066150
4B3u 0.075899 4B2u 0.075899 7Ag 0.089244
6B1u 0.150563 8Ag 0.179600 4B3g 0.194702
4B2g 0.194702 7B1u 0.198018 2B1g 0.273375
9Ag 0.273375 8B1u 0.343739 5B3u 0.372868
5B2u 0.372868 9B1u 0.394969 2Au 0.394969
10Ag 0.427898 11Ag 0.449245 5B2g 0.476070
5B3g 0.476070 10B1u 0.478861 6B3u 0.485602
6B2u 0.485602 7B2u 0.505033 7B3u 0.505033
6B2g 0.650003 6B3g 0.650003 12Ag 0.658249
3B1g 0.669839 13Ag 0.669839 7B2g 0.704438
7B3g 0.704438 11B1u 0.778722 12B1u 0.870861
3Au 0.870861 8B2u 0.910442 8B3u 0.910442
13B1u 0.922798 14Ag 0.970979 8B2g 1.096867
8B3g 1.096867 9B2u 1.123336 9B3u 1.123336
4B1g 1.146944 15Ag 1.146944 14B1u 1.192648
10B3u 1.259153 10B2u 1.259153 5B1g 1.262085
16Ag 1.262085 17Ag 1.266215 4Au 1.434259
15B1u 1.434259 9B2g 1.578875 9B3g 1.578875
10B2g 1.615512 10B3g 1.615512 16B1u 1.730004
11B2u 1.846272 11B3u 1.846272 18Ag 1.954361
5Au 2.040222 17B1u 2.040222 18B1u 2.060984
11B2g 2.328839 11B3g 2.328839 12B3u 2.833891
12B2u 2.833891 19Ag 2.873567 6B1g 3.051242
20Ag 3.051242 13B2u 3.158270 13B3u 3.158270
14B3u 3.273025 14B2u 3.273025 21Ag 3.310009
15B3u 3.408679 15B2u 3.408679 7B1g 3.453255
22Ag 3.453255 12B2g 3.463784 12B3g 3.463784
6Au 3.597412 19B1u 3.597412 13B2g 3.670272
13B3g 3.670272 20B1u 3.760980 7Au 3.867702
21B1u 3.867702 23Ag 3.932064 8B1g 3.932064
22B1u 3.960406 16B2u 3.988689 16B3u 3.988689
24Ag 4.036124 23B1u 4.159709 8Au 4.159709
14B3g 4.188104 14B2g 4.188104 9B1g 4.250155
25Ag 4.250155 24B1u 4.260091 15B2g 4.476007
15B3g 4.476007 16B3g 4.517881 16B2g 4.517881
26Ag 4.564515 17B2u 5.387952 17B3u 5.387952
25B1u 5.486709 9Au 5.526009 26B1u 5.526009
17B3g 7.476493 17B2g 7.476493 27B1u 8.237701
27Ag 8.542486 10B1g 9.154386 28Ag 9.154386
18B3u 9.257776 18B2u 9.257776 19B2u 9.369631
19B3u 9.369631 18B2g 9.407756 18B3g 9.407756
10Au 9.852608 28B1u 9.852608 20B2u 9.931433
20B3u 9.931433 29Ag 10.101691 11B1g 10.101691
21B2u 10.102816 21B3u 10.102816 12B1g 10.116749
30Ag 10.116749 31Ag 10.220074 11Au 10.249144
29B1u 10.249144 19B3g 10.402232 19B2g 10.402232
30B1u 10.537000 31B1u 10.772374 12Au 10.772374
20B3g 11.056943 20B2g 11.056943 32Ag 11.432368
21B3g 12.536036 21B2g 12.536036 32B1u 12.698704
33Ag 37.720839 33B1u 39.087924 34Ag 113.625034
34B1u 113.894581
Final Occupation by Irrep:
Ag B1g B2g B3g Au B1u B2u B3u
DOCC [ 5, 1, 2, 2, 1, 4, 2, 2 ]
SOCC [ 0, 0, 0, 0, 0, 0, 0, 0 ]
Energy converged.
@DF-ROHF Final Energy: -288.32390326088102
=> Energetics <=
Nuclear Repulsion Energy = 159.1941435841582972
One-Electron Energy = -818.7759964145514004
Two-Electron Energy = 371.2579495695121068
Total Energy = -288.3239032608810248