DFCCSD with augccpv6z?

4

March 18, 2020

Any easy way to generate a 3D (cubic) grid of density in RAM?

9

March 18, 2020

Dipole moment calculation with finite field doesn't work

14

March 13, 2020

DFOCC iterations are diverging

13

March 12, 2020

Error for sapt dmp2 calculation

5

March 10, 2020

Slight mismatching of CASSCF between "Total MCSCF energy" and "MCSCF root 0 energy"

3

March 10, 2020

Calculating ESP's based on a list of userdefined Cartesian coordinates

3

March 4, 2020

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

Geometry Optimisation with arbitrary wavefunction

5

February 21, 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

Frozen bond+bend

2

February 10, 2020

Singlet carbene geometry opt

7

February 10, 2020

Frequency Calculation Stalls in JupyterNotebook / Python interpreter

7

February 7, 2020

Optimize and Frequency with formatted check point

3

April 7, 2020

How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?

5

April 5, 2020

Restarting a SCF with another reference SCF wavefunction

9

April 5, 2020

DFMP2 produces error for noncovalent interaction

6

April 4, 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
