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