|
B3LYP segmentation fault
|
|
4
|
1016
|
April 22, 2019
|
|
Weird Energy with DF-CCSD(T) on pre-built 1.2 binary
|
|
11
|
580
|
February 19, 2019
|
|
Atom Name Error
|
|
1
|
499
|
February 19, 2019
|
|
SAPT2+ Calculations on K+, Rb+, and Cs+ complexes
|
|
4
|
605
|
February 19, 2019
|
|
How can I change max iteration in energy method?
|
|
7
|
2958
|
April 20, 2019
|
|
wB97X-V and wB97M-V setup
|
|
7
|
2246
|
April 19, 2019
|
|
Continuum states
|
|
1
|
487
|
February 17, 2019
|
|
Memory leak in psi4.energy()
|
|
4
|
1173
|
February 13, 2019
|
|
How can I get Couloumb integrals with Psi4?
|
|
12
|
2304
|
April 13, 2019
|
|
Geometry optimization fails due to changing comp. point group
|
|
7
|
1985
|
April 2, 2019
|
|
Losing symmetry on first step of geometry optimization
|
|
17
|
2176
|
April 2, 2019
|
|
Creating molecule object in python fails
|
|
4
|
1467
|
March 28, 2019
|
|
Confused about ROOTS_PER_IRREP
|
|
11
|
1397
|
January 24, 2019
|
|
Can I get a CCSD(T) unrelaxed density matrix?
|
|
0
|
796
|
January 17, 2019
|
|
CCSD density matrix
|
|
24
|
5254
|
January 17, 2019
|
|
Merz-Kollman grid point for ESP
|
|
2
|
1067
|
January 16, 2019
|
|
Can't run relativistic calcs with decontracted basis sets
|
|
4
|
817
|
January 10, 2019
|
|
Energies of the scf cycles
|
|
2
|
527
|
January 9, 2019
|
|
Nested parallelism?
|
|
17
|
2319
|
January 8, 2019
|
|
Optimisation under edf2 dft
|
|
5
|
595
|
January 5, 2019
|
|
Scratch Directory creation
|
|
1
|
863
|
January 4, 2019
|
|
Problems with DKH calculations
|
|
4
|
822
|
May 30, 2018
|
|
SAPT0 how can I know the accuracy of the interaction components?
|
|
2
|
837
|
December 9, 2018
|
|
SAPT0 on Ca, Mg complexes
|
|
3
|
891
|
December 7, 2018
|
|
Calculation of IR intensities
|
|
2
|
862
|
December 6, 2018
|
|
ISAPT partitioning that cuts 2 sigma bonds in 1 fragment
|
|
3
|
1246
|
December 6, 2018
|
|
A-SAPT calculations / analysis
|
|
5
|
1418
|
December 6, 2018
|
|
How to compile PSI4 with Tensorflow?
|
|
9
|
1063
|
December 3, 2018
|
|
Pair correlation energies with set pair_energies_print true
|
|
3
|
931
|
January 29, 2019
|
|
SAPT2 calculation stops with a Segmentation fault error
|
|
11
|
1687
|
November 27, 2018
|