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quantum_package/src/MRCC
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Thomas Applencourt 1abca0aa68 Trying to merge
2015-04-10 18:05:47 +02:00
..
ASSUMPTIONS.rst Working on MRCC 2015-04-01 13:23:02 +02:00
EZFIO.cfg Trying to merge 2015-04-10 18:05:47 +02:00
H_apply.irp.f MRCC is parallelized 2015-04-09 23:59:06 +02:00
Makefile Working on MRCC 2015-04-01 13:23:02 +02:00
mrcc_dress.irp.f MRCC is parallelized 2015-04-09 23:59:06 +02:00
mrcc_utils.irp.f MRCC is parallelized 2015-04-09 23:59:06 +02:00
mrcc.irp.f Removed debug in connected_to_ref.irp.f 2015-04-10 00:44:12 +02:00
NEEDED_MODULES Trying to merge 2015-04-10 18:05:47 +02:00
README.rst MRCC works 2015-04-09 21:46:37 +02:00

README.rst 

E(CAS+SD) = -3.93510180989509

  -0.726935163332
  ++++----
  ++++----

  0.685482292841
  +++-+---
  +++-+---

  0.0409791961003
  ++-+-+--
  ++-+-+--

c2*c3/c1 = -0.038642391672


  -0.996413146877
  ++++----
  ++++----

  -0.0598366139154
  ++-+-+--
  +++-+---

  -0.0598366139154
  +++-+---
  ++-+-+--


======= 

  0.706616635698
  +++-+---
  +++-+---

  -0.692594178414
  ++++----
  ++++----

  -0.0915716740265
  ++-+-+--
  +++-+---

  -0.0915716740265
  +++-+---
  ++-+-+--

  0.0461418323107
  ++-+-+--
  ++-+-+--

  -0.0458957789452
  ++--++--
  ++--++--


----

  0.713102867186
  ++++----
  ++++----

  -0.688067688244
  +++-+---
  +++-+---

  0.089262694488
  +++-+---
  ++-+-+--

  0.089262694488
  ++-+-+--
  +++-+---

  -0.0459510603899
  ++-+-+--
  ++-+-+--