1July 4: Testing pilot code using bio trans and Bio Ham in FCI space
2---------------------------------------------------------------------
3        1) Morning: 1e working with pilot code
4        2)evening/nighti(1.45): 2 electrons in 2 orbitals, no sym, working
5        3) evening/night( 2.00): 2 electrons in 3 orbitals, no sym, working
6        4) evening/night(2.18): 2 electrons in 4 orbitals, CS sym, working
7        (no errors found going from 2 to 4)
8July 5 continuing testing pilot code
9---------------------------------------
10        1) He, 6-311Gss_CS (5 in sym 1, 1 in sym2 ), working 3.50
11           Two errors in Expansion  and permutations of symmetry
12           blocks found
13        2) H2, DZP, 8 sym1, 2 sym 2, working without further problems
14           compared to 1
15        3) Code with a general number of orbitals and symmetries seem to
16           be working
17July6-7: Working on book with Poul and Trygve
18         Adding code for rotating orbitals in a given GAspace
19
20July 8:  Finished debugging code for working with more general
21         type of start of orbitals
22         Debugged the code for inactive orbitals
23
24         Checking with HF, DZP, Various occupied spaces
25         and inactive orbitals. Seems like pilot code is working...
26July 13: In the previous days code with generating orbitals
27         from fragments have been implemented, routines to
28         implement orthogonalization of various spaces have been
29         implemented and testing.
30July 14: A configuration based direct CI routine has been written
31         today and is being tested. Routine reuses old config
32         CI routines developed for preconditioning.. This code
33         is only doing standard CI
34July 15: The above pilot direct CI configuration routine is now
35         working for simple case : He, 3-21, 6-311G, 6-311Gss after
36         correcting a few bugs. Four electron (Be in STO-3G, H2 (2-) in
37         DZP_C2V also okay. Six electrons also tested
38July 16: Code for generating the MINMAX spaces of the intermediate
39         spaces written. Final understanding at 03.00 the 17..
40July 17: A configuration TRACI code written and the first configuration
41         route for the non-orthogonal approach written.
42         17.05: Code is working for first case: He, 3-21G with orthogonal orbitals
43July 18: 08.12: Code is working for first test-case with non-orthogonal
44         orbitals (He, 3-21G), He in 3s basis is also working
45         08.37 He, 3s 1p in CS working (fixed one bug)
46         09.04 H2, DZP in CS working
47         09.11 Be, 4 e in 5S also working
48         09.39 Be, 4 e in 2S 1p also working
49         Code seems to be working in general, running CI on Cr2
50July  19-?? : Working on a pilot VB MCSCF code
51==============================================
52In july19_11:
53July 26: First gradient working (orthogonal orbitals), H2, 3-21G, nosym
54         Gradient for H2, 3-21G, nosym also working for nonorthogonal orbitals
55July 31: First nonorthogonal MCSCF working, H2, 3-21G, nosym
56August 1: Second nonorthogonal MCSCF working, LiH, STO-3G, nosym
57          Also working with inactive orbitals, secondary..
58In aug6_11:
59Starting work on more efficient codes and some generalizations
60
61
62Back working on the code in May 2012...
63
645 June 2012, 12.05: First MCSCF with active-active + other excitations: H2, 3-21G
655 June 2012, 14.31: MCSCF with LIH working with 1s as GAS 1 working
66Jun 10, 12.05, MCSCF with N2, cc-pvdz with Hessian from FD using
67               vector function - a few error took some days.
68
69
70