How expensive/accurate is OMP2?

14

March 2, 2020

NBO analysis with different methods

4

February 26, 2020

How to force psi4 use memdfjk

7

February 24, 2020

Controlling projection of translations and rotations

2

February 23, 2020

CIS calculation failing, bus error

4

February 21, 2020

A simultaneous rigid scan and SAPT analysis

3

February 15, 2020

Scaled opposite spin (SOS) not changing orbitaloptimized MP2 (OMP2)

6

February 14, 2020

SAPT calculation using userdefined basis sets for a given system such as H3N...ICl

1

February 13, 2020

Fractional electron calculations with DHDFT

1

February 12, 2020

Simultenous OPT+FREQ+FCHK

7

February 12, 2020

Basis set Assignment problem

9

February 11, 2020

Frequency Calculation Stalls in JupyterNotebook / Python interpreter

7

February 7, 2020

Optimize and Frequency with formatted check point

3

April 7, 2020

Cfour outfile inconsistent with Cfour GRD

3

January 18, 2020

Psi4conda1.3.2py37Linuxx86_64 installation problem

14

January 18, 2020

Can GDMA code be run in parallel?

4

March 17, 2020

HOMO LUMO for 2D systems

2

January 16, 2020

Termination during Potential Surface Scans using CCSD(T) with ANODK3 basis set

4

January 10, 2020

Can psi4 Calcuate Magnetic Moments?

3

January 10, 2020

Orthogonality constrained density functional theory (OCDFT) and nearedge Xray absorption (NEXAS) spectra

3

December 5, 2019

AO2SO and SO2AO transformations, spherical functions

12

December 2, 2019

Not an element error: Oganesson

2

November 28, 2019

BSSE calculations

2

November 26, 2019

Spherical averaging of occupied orbitals on atoms

1

November 25, 2019

Regarding CASSCF Calculation

5

November 23, 2019

MP2 natural orbitals for MCSCF

5

November 22, 2019

MP2 polarizability using finite field

3

November 20, 2019

Optimizing the geometry of organometallic molecule, problems

42

November 19, 2019

Force Consistency?

6

November 13, 2019

How to perform excited state calculation with CASSCF

3

January 11, 2020
