jjgoings McMurchie-Davidson issues

jjgoings / McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

BSD 3-Clause "New" or "Revised" License

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Created huckel folder containing the python file huckelmot which cont…

#27 kekeedme closed 1 month ago
2
Is the setup working?

#26 VaradRengaraj opened 3 months ago
1
Changes to PostSCF module - 1. ao2mo efficiency, FCI spin-adaption, CIS - bitstring

#25 pwborthwick closed 1 year ago
4
FCI Eigenvectors

#24 pwborthwick closed 1 year ago
6
grad.pyx: ln 282 and ln 335

#23 shaobin closed 2 years ago
6
Question: Does the ERI routine require that E and R routines both be computed using Hermite Integrals?

#22 HemanthHaridas closed 2 years ago
0
Scf

#21 gharib85 closed 2 years ago
2
Tests fail on Apple M1

#20 jjgoings closed 2 years ago
5
Changing source code

#19 urwald closed 2 years ago
3
Combinations

#18 pwborthwick closed 3 years ago
4
add standalone davidson test w/ near-degeneracies

#17 jjgoings closed 3 years ago
0
Add Davidson + TDHF algorithms

#16 jjgoings closed 3 years ago
0
Add Davidson + a few TDHF algs

#15 jjgoings closed 3 years ago
0
merge in TDHF

#14 jjgoings closed 3 years ago
0
Add FCI implementation

#13 jjgoings closed 3 years ago
0
Angular Momentum

#12 pwborthwick closed 3 years ago
7
Test suite organization

#11 jjgoings closed 3 years ago
0
Handling of complex arithmetic

#10 jjgoings opened 3 years ago
9
Speed up by detecting which two-e integrals are zeros?

#9 mfkasim1 closed 3 years ago
3
Real Time Magnus

#8 pwborthwick closed 3 years ago
14
BOMD

#7 pwborthwick closed 3 years ago
2
SCF-Direct

#6 pwborthwick closed 3 years ago
6
test

#5 jjgoings closed 5 years ago
0
Do you have any plans to put in the capability of CCSD(T) some time?

#4 jl2922 opened 5 years ago
11
H2O/6-31++G** SCF not convering

#3 erikkjellgren closed 7 years ago
3
Wrong orbital energy of He with cc-pVTZ

#2 erikkjellgren closed 7 years ago
2
Bug in integral code

#1 erikkjellgren closed 7 years ago
1