|
PCMSolver Fatal Error: PSIO Error
|
|
3
|
1208
|
July 2, 2018
|
|
B3LYP and MP2 is in the same sapt2 calculation?
|
|
1
|
616
|
July 1, 2018
|
|
Coordinates do not change
|
|
2
|
572
|
June 28, 2018
|
|
Running SAPT jobs in loops
|
|
0
|
481
|
June 27, 2018
|
|
Psi printing level
|
|
1
|
746
|
June 25, 2018
|
|
No basis set found
|
|
1
|
570
|
June 25, 2018
|
|
Printing results
|
|
0
|
594
|
June 22, 2018
|
|
Approximate Total Time for SAPT2+3
|
|
1
|
569
|
June 22, 2018
|
|
Threading on Mac
|
|
14
|
1807
|
June 21, 2018
|
|
Job running in multiple threads
|
|
1
|
1677
|
June 21, 2018
|
|
My jobs didn't finish and stopped running
|
|
0
|
629
|
June 20, 2018
|
|
Segfault projecting wfn onto new basis
|
|
1
|
710
|
June 19, 2018
|
|
Psithon Table Usage
|
|
4
|
616
|
June 18, 2018
|
|
Nomal mode molden file
|
|
2
|
694
|
June 17, 2018
|
|
Nightly update from fresh install leads to undefined symbol: __svml_sin4
|
|
3
|
1198
|
June 13, 2018
|
|
Using core Hamiltonian from previous calculation
|
|
2
|
617
|
June 13, 2018
|
|
Cubeprop different result in smilar input files
|
|
3
|
832
|
June 13, 2018
|
|
Electric field perturbation doesn't work on ccsd energy calculation
|
|
16
|
2829
|
January 14, 2020
|
|
Installation does not work ”NumPy is a runtime requirement for Psi4.”
|
|
1
|
691
|
June 12, 2018
|
|
HF ESP slightly different as g09
|
|
9
|
1070
|
June 9, 2018
|
|
Information about PCM keywords
|
|
1
|
782
|
June 8, 2018
|
|
Comparing SCAN0 (and other functionals) to other codes
|
|
11
|
1308
|
June 6, 2018
|
|
Report problems with 1.1 installers
|
|
21
|
4672
|
June 5, 2018
|
|
Sapt runtime error
|
|
2
|
701
|
May 29, 2018
|
|
Calculations without density fitting
|
|
4
|
1711
|
May 26, 2018
|
|
Reduce size of Docker image
|
|
23
|
2989
|
May 22, 2018
|
|
Frozen core for cations
|
|
4
|
967
|
May 11, 2018
|
|
Dipole integrals
|
|
3
|
860
|
May 10, 2018
|
|
Psi4 in parallel: PSIO_ERROR
|
|
0
|
1558
|
May 7, 2018
|
|
Calculating atomization energies
|
|
8
|
3024
|
May 4, 2018
|