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DF-CCSD with aug-cc-pv6z?
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4
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March 18, 2020
|
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Any easy way to generate a 3D (cubic) grid of density in RAM?
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9
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March 18, 2020
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Dipole moment calculation with finite field doesn't work
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14
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March 13, 2020
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DF-OCC iterations are diverging
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13
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March 12, 2020
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Error for sapt dmp2 calculation
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5
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March 10, 2020
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Slight mismatching of CASSCF between "Total MCSCF energy" and "MCSCF root 0 energy"
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3
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March 10, 2020
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Calculating ESP's based on a list of user-defined Cartesian coordinates
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3
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March 4, 2020
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How expensive/accurate is OMP2?
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14
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March 2, 2020
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NBO analysis with different methods
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4
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February 26, 2020
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How to force psi4 use memdfjk
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7
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February 24, 2020
|
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Controlling projection of translations and rotations
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2
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February 23, 2020
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Geometry Optimisation with arbitrary wavefunction
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5
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February 21, 2020
|
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CIS calculation failing, bus error
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4
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February 21, 2020
|
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A simultaneous rigid scan and SAPT analysis
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3
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February 15, 2020
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Scaled opposite spin (SOS) not changing orbital-optimized MP2 (OMP2)
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6
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February 14, 2020
|
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SAPT calculation using user-defined basis sets for a given system such as H3N...ICl
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1
|
February 13, 2020
|
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Fractional electron calculations with DH-DFT
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1
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February 12, 2020
|
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Simultenous OPT+FREQ+FCHK
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7
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February 12, 2020
|
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Basis set Assignment problem
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9
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February 11, 2020
|
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Frozen bond+bend
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2
|
February 10, 2020
|
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Singlet carbene geometry opt
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7
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February 10, 2020
|
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Frequency Calculation Stalls in JupyterNotebook / Python interpreter
|
7
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February 7, 2020
|
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Optimize and Frequency with formatted check point
|
3
|
April 7, 2020
|
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How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
|
5
|
April 5, 2020
|
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Restarting a SCF with another reference SCF wavefunction
|
9
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April 5, 2020
|
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DF-MP2 produces error for non-covalent interaction
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6
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April 4, 2020
|
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Cfour outfile inconsistent with Cfour GRD
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3
|
January 18, 2020
|
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Psi4conda-1.3.2-py37-Linux-x86_64 installation problem
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14
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January 18, 2020
|
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Can GDMA code be run in parallel?
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4
|
March 17, 2020
|
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HOMO LUMO for 2D systems
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2
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January 16, 2020
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