I have the following input file:
import psi4
jobname = ‘C–7’
psi4.core.set_output_file(jobname+‘.out’)
psi4.set_memory(“120 GB”)
psi4.set_num_threads(28)
geometry = psi4.geometry(“”"
C -3.080994251 -2.999746752 -2.124579317
C -0.780388648 -2.999756068 -2.929518340
C -0.507330297 -2.999770276 -0.507330303
C -1.784324237 -2.999766360 -0.060136070
C -2.124579318 -2.999746752 -3.080994253
C -2.929518334 -2.999756068 -0.780388647
C -0.060136068 -2.999766361 -1.784324245
“”")
psi4.set_options({‘maxiter’: 2000})
psi4.optimize(‘ccsd/def2-TZVP’, mol=‘geometry’)
psi4.frequencies(‘ccsd/def2-TZVP’, mol=‘geometry’)
geometry.save_xyz_file(jobname+‘.xyz’, 1)
It gives me the error:
.
.
.
@RHF iter 1999: -264.58469418810273 -2.27374e-13 1.04325e-05 DIIS
@RHF iter 2000: -264.58469418810250 2.27374e-13 1.04325e-05 DIIS
PsiException: Could not converge SCF iterations in 2000 iterations.
Failed to converge.
FWIW the initial HF converges fine in Psi4 1.3.2. It might be that the geometry optimization goes to a funky geometry.
CCSD/def2-TZVP is not really a judicious choice of theory; post-HF calculations should use a double set of polarization functions in the Karlsruhe basis sets i.e. def2-TZVPP instead of def2-TZVP
Please give the entire output file, or at least the last geometry in the optimization. We also need a Psi4 version number.
I have attached the output file .
C–7.txt (365.7 KB)
As for the version, I am using the latest version of psi4 v1.7
Are you absolutely sure this is 1.7? This is what I’d expect of a pre-1.6 version of Psi.
Please give me another output file that includes print(psi4.__version__) in the input file.
You were right. The psi4 version is 1.6a1.dev33. I tried again installing v1.7 stable release by means of binary installation. But when I run print(psi4.version) it is showing 1.6a1.dev33.
I even tried updating using “conda update psi4” but the version remains the same.
Can you give me the conda list output?
packages in environment at /home/smmacg1/psi4conda/envs/p4env:
Name Version Build Channel
_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
ambit 0.6 py39h53dec33_2 psi4
appdirs 1.4.4 pyhd3eb1b0_0
attrs 22.1.0 py39h06a4308_0
blas 1.0 mkl
brotlipy 0.7.0 py39h27cfd23_1003
ca-certificates 2023.01.10 h06a4308_0
certifi 2022.12.7 py39h06a4308_0
cffi 1.15.1 py39h5eee18b_3
charset-normalizer 2.0.4 pyhd3eb1b0_0
chemps2 1.8.11 hbe8a562_0 psi4
cryptography 39.0.1 py39h9ce1e76_0
dftd3 3.2.1 h84218bc_2 psi4
dkh 1.2 h173d85e_2 psi4
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
idna 3.4 py39h06a4308_0
importlib-metadata 6.0.0 py39h06a4308_0
importlib_metadata 6.0.0 hd3eb1b0_0
importlib_resources 5.2.0 pyhd3eb1b0_1
iniconfig 1.1.1 pyhd3eb1b0_0
intel-openmp 2021.4.0 h06a4308_3561
ld_impl_linux-64 2.38 h1181459_1
libecpint 1.0.7 hfebba4c_0 psi4
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 2.7.1 h2fe1556_15 psi4
libstdcxx-ng 11.2.0 h1234567_1
libxc 5.1.5 h84b9e52_1 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
msgpack-python 1.0.3 py39hd09550d_0
ncurses 6.4 h6a678d5_0
networkx 2.8.4 py39h06a4308_1
numpy 1.24.3 py39h14f4228_0
numpy-base 1.24.3 py39h31eccc5_0
openssl 1.1.1t h7f8727e_0
packaging 23.0 py39h06a4308_0
pcmsolver 1.2.1.1 py39h6d17ec8_2 psi4
pint 0.17 pyhd8ed1ab_0 psi4
pip 23.0.1 py39h06a4308_0
pluggy 1.0.0 py39h06a4308_1
pooch 1.4.0 pyhd3eb1b0_0
psi4 1.6.1+5b9f6e3 py39h1bd450f_0 psi4
psutil 5.9.0 py39h5eee18b_0
py 1.11.0 pyhd3eb1b0_0
py-cpuinfo 8.0.0 pyhd3eb1b0_1
pycparser 2.21 pyhd3eb1b0_0
pydantic 1.10.2 py39h5eee18b_0
pyopenssl 23.0.0 py39h06a4308_0
pysocks 1.7.1 py39h06a4308_0
pytest 7.1.2 py39h06a4308_0
python 3.9.16 h7a1cb2a_2
pyyaml 6.0 py39h5eee18b_1
qcelemental 0.25.1 pyhd8ed1ab_1 psi4
qcengine 0.24.1 pyhd8ed1ab_0 psi4
readline 8.2 h5eee18b_0
requests 2.29.0 py39h06a4308_0
scipy 1.10.1 py39h14f4228_0
setuptools 66.0.0 py39h06a4308_0
simint 0.7 h642920c_1 psi4
six 1.16.0 pyhd3eb1b0_1
sqlite 3.41.2 h5eee18b_0
tk 8.6.12 h1ccaba5_0
tomli 2.0.1 py39h06a4308_0
typing-extensions 4.5.0 py39h06a4308_0
typing_extensions 4.5.0 py39h06a4308_0
tzdata 2023c h04d1e81_0
urllib3 1.26.15 py39h06a4308_0
wheel 0.38.4 py39h06a4308_0
xz 5.4.2 h5eee18b_0
yaml 0.2.5 h7b6447c_0
zipp 3.11.0 py39h06a4308_0
zlib 1.2.13 h5eee18b_0
I recommend you create a new environment at this point.
Yes I have created a new environment which is p4env
At first the psi4 was installed to the base. Then I created a new environment p4env as shown in the image
If this new environment has 1.7, try the computation again.
If this new environment does not have 1.7, give me conda list and tell me exactly what you did to create this environment.
If I were to run print(psi4.version) within this environment it should return to me 1.7 right?
This was the conda list in the p4env that I have created
packages in environment at /home/smmacg1/psi4conda/envs/p4env:
Name Version Build Channel
_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
ambit 0.6 py39h53dec33_2 psi4
appdirs 1.4.4 pyhd3eb1b0_0
attrs 22.1.0 py39h06a4308_0
blas 1.0 mkl
brotlipy 0.7.0 py39h27cfd23_1003
ca-certificates 2023.01.10 h06a4308_0
certifi 2022.12.7 py39h06a4308_0
cffi 1.15.1 py39h5eee18b_3
charset-normalizer 2.0.4 pyhd3eb1b0_0
chemps2 1.8.11 hbe8a562_0 psi4
cryptography 39.0.1 py39h9ce1e76_0
dftd3 3.2.1 h84218bc_2 psi4
dkh 1.2 h173d85e_2 psi4
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
idna 3.4 py39h06a4308_0
importlib-metadata 6.0.0 py39h06a4308_0
importlib_metadata 6.0.0 hd3eb1b0_0
importlib_resources 5.2.0 pyhd3eb1b0_1
iniconfig 1.1.1 pyhd3eb1b0_0
intel-openmp 2021.4.0 h06a4308_3561
ld_impl_linux-64 2.38 h1181459_1
libecpint 1.0.7 hfebba4c_0 psi4
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 2.7.1 h2fe1556_15 psi4
libstdcxx-ng 11.2.0 h1234567_1
libxc 5.1.5 h84b9e52_1 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
msgpack-python 1.0.3 py39hd09550d_0
ncurses 6.4 h6a678d5_0
networkx 2.8.4 py39h06a4308_1
numpy 1.24.3 py39h14f4228_0
numpy-base 1.24.3 py39h31eccc5_0
openssl 1.1.1t h7f8727e_0
packaging 23.0 py39h06a4308_0
pcmsolver 1.2.1.1 py39h6d17ec8_2 psi4
pint 0.17 pyhd8ed1ab_0 psi4
pip 23.0.1 py39h06a4308_0
pluggy 1.0.0 py39h06a4308_1
pooch 1.4.0 pyhd3eb1b0_0
psi4 1.6.1+5b9f6e3 py39h1bd450f_0 psi4
psutil 5.9.0 py39h5eee18b_0
py 1.11.0 pyhd3eb1b0_0
py-cpuinfo 8.0.0 pyhd3eb1b0_1
pycparser 2.21 pyhd3eb1b0_0
pydantic 1.10.2 py39h5eee18b_0
pyopenssl 23.0.0 py39h06a4308_0
pysocks 1.7.1 py39h06a4308_0
pytest 7.1.2 py39h06a4308_0
python 3.9.16 h7a1cb2a_2
pyyaml 6.0 py39h5eee18b_1
qcelemental 0.25.1 pyhd8ed1ab_1 psi4
qcengine 0.24.1 pyhd8ed1ab_0 psi4
readline 8.2 h5eee18b_0
requests 2.29.0 py39h06a4308_0
scipy 1.10.1 py39h14f4228_0
setuptools 66.0.0 py39h06a4308_0
simint 0.7 h642920c_1 psi4
six 1.16.0 pyhd3eb1b0_1
sqlite 3.41.2 h5eee18b_0
tk 8.6.12 h1ccaba5_0
tomli 2.0.1 py39h06a4308_0
typing-extensions 4.5.0 py39h06a4308_0
typing_extensions 4.5.0 py39h06a4308_0
tzdata 2023c h04d1e81_0
urllib3 1.26.15 py39h06a4308_0
wheel 0.38.4 py39h06a4308_0
xz 5.4.2 h5eee18b_0
yaml 0.2.5 h7b6447c_0
zipp 3.11.0 py39h06a4308_0
zlib 1.2.13 h5eee18b_0
Tell me exactly what you did to create this environment.
conda create -n p4env psi4 -c psi4
conda activate p4env
these were the commands that I have passed into the terminal
Okay, and what is your operating system?
Its linux operating system
Well even if I were to install version 1.6.1, shouldn’t the update option update to version 1.7
I’d create a new env explicitly requesting 1.7, conda create -n p4env17 psi4=1.7 python=3.9 -c defaults -c psi4. I suspect something is causing the env solver to maximize the version of some other package than psi4.
fyi, we’re pretty close to switching the installation base to conda-forge.
Thank you for the solution to installing the version 1.7 of psi4