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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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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
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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
|
9
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February 11, 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
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3
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April 7, 2020
|
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Cfour outfile inconsistent with Cfour GRD
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3
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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
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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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Termination during Potential Surface Scans using CCSD(T) with ANO-DK3 basis set
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4
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January 10, 2020
|
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Can psi4 Calcuate Magnetic Moments?
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3
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January 10, 2020
|
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Orthogonality constrained density functional theory (OCDFT) and near-edge X-ray absorption (NEXAS) spectra
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3
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December 5, 2019
|
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AO2SO and SO2AO transformations, spherical functions
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12
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December 2, 2019
|
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Not an element error: Oganesson
|
2
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November 28, 2019
|
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BSSE calculations
|
2
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November 26, 2019
|
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Spherical averaging of occupied orbitals on atoms
|
1
|
November 25, 2019
|
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Regarding CASSCF Calculation
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5
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November 23, 2019
|
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MP2 natural orbitals for MCSCF
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5
|
November 22, 2019
|
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MP2 polarizability using finite field
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3
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November 20, 2019
|
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Optimizing the geometry of organometallic molecule, problems
|
42
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November 19, 2019
|
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Force Consistency?
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6
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November 13, 2019
|
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How to perform excited state calculation with CASSCF
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3
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January 11, 2020
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