|
About the Developer News & Discussion category
|
|
0
|
1959
|
January 28, 2016
|
|
How to pass an array in Psi4 plugin development?
|
|
1
|
38
|
March 27, 2023
|
|
Calculated of energy decomposition with Not converge SCF
|
|
4
|
43
|
March 20, 2023
|
|
Self-interaction correction
|
|
3
|
545
|
March 22, 2019
|
|
Algorithm behind GaussView 5.0 Clean function?
|
|
2
|
659
|
January 20, 2019
|
|
Optional XML Output from psi4 invocation
|
|
7
|
972
|
December 3, 2018
|
|
How to tell plugin which blas library is used?
|
|
1
|
803
|
August 27, 2018
|
|
Development proposal for OEProp
|
|
2
|
870
|
August 2, 2018
|
|
Manual Update: DFOCC requires SCF_TYPE = DISK_DF
|
|
3
|
818
|
May 14, 2018
|
|
Warning: cannot automatically bond atom with strange atomic number
|
|
4
|
871
|
April 10, 2018
|
|
Small bug in Matrix::gemm
|
|
2
|
854
|
March 9, 2018
|
|
Problem with orbital-optimized methods (omp2, olccd) and frequency calculations
|
|
2
|
1350
|
July 23, 2017
|
|
Module to Calculate UV/VIS Spectra
|
|
1
|
1468
|
May 9, 2017
|
|
Psi Workshop and Developer Plans for Fall 2016
|
|
6
|
3410
|
November 2, 2016
|
|
Binary testers needed
|
|
17
|
3161
|
July 1, 2016
|
|
MintsHelper did not match c++ signature
|
|
3
|
2172
|
May 17, 2016
|
|
Mac binary testing
|
|
3
|
1898
|
April 26, 2016
|
|
Python interface to plugins
|
|
4
|
2249
|
April 25, 2016
|
|
NumPy Psi4 dependency
|
|
1
|
2037
|
April 18, 2016
|
|
Units and printing
|
|
8
|
3343
|
April 11, 2016
|
|
Python 2.6 support
|
|
4
|
1820
|
March 15, 2016
|
|
Naming considerations for cepa(0)
|
|
8
|
3056
|
February 29, 2016
|
|
Ideas to simplify wave function passing
|
|
11
|
2626
|
February 27, 2016
|
|
Release Candidate 1
|
|
6
|
1874
|
February 26, 2016
|
|
Wavefunction passing update
|
|
1
|
2002
|
February 16, 2016
|
|
Psi4 GitHub changes
|
|
0
|
1912
|
February 12, 2016
|
|
Managed methods, feedback required
|
|
5
|
2176
|
February 10, 2016
|