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Basic psi4numpy question for the DFT potential
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(5)
Nomal mode molden file
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(3)
Nightly update from fresh install leads to undefined symbol: __svml_sin4
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(4)
Using core Hamiltonian from previous calculation
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(3)
Cubeprop different result in smilar input files
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(4)
Electric field perturbation doesn't work on ccsd energy calculation
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(16)
Installation does not work ”NumPy is a runtime requirement for Psi4.”
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(2)
HF ESP slightly different as g09
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(10)
Information about PCM keywords
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(2)
Comparing SCAN0 (and other functionals) to other codes
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(12)
Report problems with 1.1 installers
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2
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(22)
Unable to find a basis set for Iodine atom
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(4)
Problems with DKH calculations
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(5)
Sapt runtime error
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(3)
Calculations without density fitting
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(5)
Reduce size of Docker image
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2
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(24)
Manual Update: DFOCC requires SCF_TYPE = DISK_DF
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Developer News & Discussion
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(4)
Frozen core for cations
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(5)
Dipole integrals
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(4)
Psi4 in parallel: PSIO_ERROR
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(1)
Calculating atomization energies
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(9)
The pseudopotential problem of heavy elements
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(1)
Is CCSD threading broken in 1.1?
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(16)
Is there parallelization for ccsd calculation in Psi4?
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(8)
Transition state search
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(2)
Initial guess for CC3 calculations
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(3)
F-SAPT post-processing issue
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(3)
Problems to read ECP
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(4)
TDDFT calculations in PSI4
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(4)
How to get .molden or .fchk from PSIMRCC?
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(6)
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