Thanks for the input, Dr. Misiewicz! I’ll try and do better with the stripping for further posts.
The combination in question is pbe/cc-pvtz. I’m using Psi4 version 1.5, and it was a specific build that solved angular momentum issues discussed in a previous post.
EDIT: I used basis_guess : def2-svp, so the combination was pbe/def2-sv(p). Furthermore, I also tried to up the iterations to 1000 and even then it did not converge. Here are some relevant snippets:
Name: DEF2-SV(P)
Role: ORBITAL
Keyword: BASIS
atoms 1 entry S line 326 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
atoms 2-4 entry O line 128 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
atoms 5-22 entry C line 88 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
atoms 23-51 entry H line 15 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
atoms 52 entry NA line 188 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
atoms 53 entry ZN line 846 file /home/adhyatma/psi4conda/envs/psi4_1.5/share/psi4/basis/def2-sv_p_.gbs
...
==> DFT Potential <==
=> Composite Functional: PBE <=
PBE GGA Exchange-Correlation Functional
J.P. Perdew et. al., Phys. Rev. Lett., 77(18), 3865-3868, 1996
...
@DF-UKS iter 32: -3265.05761768215962 1.60584e-02 1.00317e-03 DIIS
@DF-UKS iter 33: -3265.08264670634344 -2.50290e-02 9.60217e-04 DIIS
@DF-UKS iter 34: -3265.07084815900089 1.17985e-02 9.77088e-04 DIIS
@DF-UKS iter 35: -3265.30469408711633 -2.33846e-01 5.15115e-04 DIIS
@DF-UKS iter 36: -3265.07170782193043 2.32986e-01 1.01434e-03 DIIS
@DF-UKS iter 37: -3265.06329221379929 8.41561e-03 1.02710e-03 DIIS
@DF-UKS iter 38: -3265.06568918930770 -2.39698e-03 1.02564e-03 DIIS
@DF-UKS iter 39: -3265.06223048741413 3.45870e-03 1.03078e-03 DIIS
@DF-UKS iter 40: -3265.06386121152354 -1.63072e-03 1.02931e-03 DIIS
@DF-UKS iter 41: -3265.06165336829145 2.20784e-03 1.03246e-03 DIIS
...
@DF-UKS iter 998: -3265.06150554236046 2.72848e-12 1.03370e-03 DIIS
@DF-UKS iter 999: -3265.06150554236137 -9.09495e-13 1.03370e-03 DIIS
@DF-UKS iter 1000: -3265.06150554236319 -1.81899e-12 1.03370e-03 DIIS
PsiException: Could not converge SCF iterations in 1000 iterations.
As is shown, the RMS started to stagnate and never declined beyond ~1.03078e-03 DIIS.
Also, here’s my conda list below:
# Name Version Build Channel
_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
ambit 0.5.1 hbe8a562_1 psi4
attrs 22.1.0 py39h06a4308_0
blas 1.0 mkl
bottleneck 1.3.5 py39h7deecbd_0
ca-certificates 2023.01.10 h06a4308_0
certifi 2022.12.7 py39h06a4308_0
chemps2 1.8.10 hbe8a562_0 psi4
dftd3 3.2.1 h84218bc_2 psi4
dkh 1.2 h173d85e_2 psi4
flit-core 3.6.0 pyhd3eb1b0_0
gau2grid 2.0.7 hd18ef5c_0 psi4
gcp 2.0.2 he991be0_2 psi4
gdma 2.2.6 h0e1e685_6 psi4
hdf5 1.10.6 h3ffc7dd_1
importlib-metadata 4.11.3 py39h06a4308_0
importlib_metadata 4.11.3 hd3eb1b0_0
importlib_resources 5.2.0 pyhd3eb1b0_1
intel-openmp 2021.4.0 h06a4308_3561
ld_impl_linux-64 2.38 h1181459_1
libffi 3.4.2 h6a678d5_6
libgcc-ng 11.2.0 h1234567_1
libgfortran-ng 11.2.0 h00389a5_1
libgfortran5 11.2.0 h1234567_1
libgomp 11.2.0 h1234567_1
libint2 2.6.0 hc9558a2_9 psi4
libstdcxx-ng 11.2.0 h1234567_1
libxc 5.2.3 hfebba4c_0 psi4
mkl 2021.4.0 h06a4308_640
mkl-service 2.4.0 py39h7f8727e_0
mkl_fft 1.3.1 py39hd3c417c_0
mkl_random 1.2.2 py39h51133e4_0
more-itertools 8.12.0 pyhd3eb1b0_0
ncurses 6.4 h6a678d5_0
networkx 2.8.4 py39h06a4308_0
numexpr 2.8.4 py39he184ba9_0
numpy 1.23.5 py39h14f4228_0
numpy-base 1.23.5 py39h31eccc5_0
openssl 1.1.1t h7f8727e_0
packaging 22.0 py39h06a4308_0
pandas 1.5.3 py39h417a72b_0
pcmsolver 1.2.1.1 py39h6d17ec8_2 psi4
pint 0.17 pyhd8ed1ab_0 psi4
pip 22.3.1 py39h06a4308_0
pluggy 0.13.1 py39h06a4308_0
psi4 1.5+e9f4d6d py39hbf93d9d_0 psi4
psutil 5.9.0 py39h5eee18b_0
py 1.11.0 pyhd3eb1b0_0
py-cpuinfo 8.0.0 pyhd3eb1b0_1
pydantic 1.10.2 py39h5eee18b_0
pytest 5.4.3 py39h06a4308_0
python 3.9.16 h7a1cb2a_0
python-dateutil 2.8.2 pyhd3eb1b0_0
pytz 2022.7 py39h06a4308_0
pyyaml 6.0 py39h5eee18b_1
qcelemental 0.25.1 pyhd8ed1ab_1 psi4
qcengine 0.26.0 pyhd8ed1ab_0 psi4
readline 8.2 h5eee18b_0
setuptools 65.6.3 py39h06a4308_0
simint 0.7 h642920c_1 psi4
six 1.16.0 pyhd3eb1b0_1
sqlite 3.40.1 h5082296_0
tk 8.6.12 h1ccaba5_0
typing-extensions 4.4.0 py39h06a4308_0
typing_extensions 4.4.0 py39h06a4308_0
tzdata 2022g h04d1e81_0
wcwidth 0.2.5 pyhd3eb1b0_0
wheel 0.38.4 py39h06a4308_0
xz 5.2.10 h5eee18b_1
yaml 0.2.5 h7b6447c_0
zipp 3.11.0 py39h06a4308_0
zlib 1.2.13 h5eee18b_0
Hope it clears things up and please let me know if you require any other info.
Cheers.