https://sourceforge.net/p/tonto-chem/activity/Recent activity for TontoenThu, 18 Feb 2016 04:12:43 -0000https://sourceforge.net/p/tonto-chem/wiki/Home/HomedylanThu, 18 Feb 2016 04:12:43 -0000https://sourceforge.net/p/tonto-chem/wiki/Home/https://sourceforge.net/p/tonto-chem/discussion/500337/thread/b826875d/?limit=50#fbcb(sorry to mirror the topic I also included in github, not sure which one is more...memoomemFri, 12 Sep 2014 16:46:47 -0000https://sourceforge.net/p/tonto-chem/discussion/500337/thread/b826875d/?limit=50#fbcbhttps://sourceforge.net/p/tonto-chem/code/4411/xray_gchf is in, seems to work for nh3 example,...lukas bucinkySat, 21 Jun 2014 09:48:35 -0000https://sourceforge.net/p/tonto-chem/code/4411/https://sourceforge.net/p/tonto-chem/code/4410/structure factors of gchf wf seem to do well, t...lukas bucinkyFri, 20 Jun 2014 07:32:29 -0000https://sourceforge.net/p/tonto-chem/code/4410/https://sourceforge.net/p/tonto-chem/code/4409/Added ability to calculate a dispersion energy ...Mike TurnerTue, 10 Jun 2014 03:32:59 -0000https://sourceforge.net/p/tonto-chem/code/4409/https://sourceforge.net/p/tonto-chem/code/4408/. added cscope plugindylanThu, 05 Jun 2014 01:36:06 -0000https://sourceforge.net/p/tonto-chem/code/4408/https://sourceforge.net/p/tonto-chem/code/4407/. This fingerprint routine worksdylanTue, 03 Jun 2014 06:44:20 -0000https://sourceforge.net/p/tonto-chem/code/4407/https://sourceforge.net/p/tonto-chem/code/4406/. put back unused but unworking ADP3 & ADP4 GC ...dylanTue, 03 Jun 2014 02:35:52 -0000https://sourceforge.net/p/tonto-chem/code/4406/https://sourceforge.net/p/tonto-chem/code/4405/. corrections for basis (generic) chemical_symb...dylanMon, 02 Jun 2014 16:59:59 -0000https://sourceforge.net/p/tonto-chem/code/4405/https://sourceforge.net/p/tonto-chem/code/4404/. corrected IO file for urea-urea testdylanMon, 02 Jun 2014 14:21:38 -0000https://sourceforge.net/p/tonto-chem/code/4404/https://sourceforge.net/p/tonto-chem/code/4403/. All tests pass @ huffdylanMon, 02 Jun 2014 14:18:33 -0000https://sourceforge.net/p/tonto-chem/code/4403/https://sourceforge.net/p/tonto-chem/code/4402/. add atomic isotope weightsdylanMon, 02 Jun 2014 13:41:51 -0000https://sourceforge.net/p/tonto-chem/code/4402/https://sourceforge.net/p/tonto-chem/code/4401/. added superheavy elements and namesdylanSun, 01 Jun 2014 17:14:28 -0000https://sourceforge.net/p/tonto-chem/code/4401/https://sourceforge.net/p/tonto-chem/code/4400/. Added new .vimrc filedylanSun, 01 Jun 2014 15:48:00 -0000https://sourceforge.net/p/tonto-chem/code/4400/https://sourceforge.net/p/tonto-chem/code/4399/. All tests pass @ huffdylanSun, 01 Jun 2014 15:44:57 -0000https://sourceforge.net/p/tonto-chem/code/4399/https://sourceforge.net/p/tonto-chem/code/4398/. spacegroup product table; fix create_hs_surfa...dylanSun, 01 Jun 2014 06:55:36 -0000https://sourceforge.net/p/tonto-chem/code/4398/https://sourceforge.net/p/tonto-chem/code/4397/. minor test changesdylanSat, 31 May 2014 10:24:55 -0000https://sourceforge.net/p/tonto-chem/code/4397/https://sourceforge.net/p/tonto-chem/code/4396/. removed deprecated defined() in perl scriptsdylanSat, 31 May 2014 10:07:20 -0000https://sourceforge.net/p/tonto-chem/code/4396/https://sourceforge.net/p/tonto-chem/code/4395/. tried to correct urea pair energy job to mp2dylanSat, 31 May 2014 08:53:52 -0000https://sourceforge.net/p/tonto-chem/code/4395/https://sourceforge.net/p/tonto-chem/code/4394/. corrected group_12_energies for mp2 densitiesdylanSat, 31 May 2014 08:51:08 -0000https://sourceforge.net/p/tonto-chem/code/4394/https://sourceforge.net/p/tonto-chem/code/4393/. Put back cluster reorder; fixed label in coor...dylanFri, 30 May 2014 17:12:32 -0000https://sourceforge.net/p/tonto-chem/code/4393/https://sourceforge.net/p/tonto-chem/code/4392/. corrected MP2 density bug in mol.prop; change...dylanFri, 30 May 2014 04:37:26 -0000https://sourceforge.net/p/tonto-chem/code/4392/https://sourceforge.net/p/tonto-chem/code/4391/. Added hs_cluster code (untested); BASIS n_she...dylanTue, 27 May 2014 10:19:09 -0000https://sourceforge.net/p/tonto-chem/code/4391/https://sourceforge.net/p/tonto-chem/code/4390/. All tests pass @ mars single processor - even...dylanTue, 27 May 2014 07:05:43 -0000https://sourceforge.net/p/tonto-chem/code/4390/https://sourceforge.net/p/tonto-chem/code/4389/Fixed up bracket in assert.Mike TurnerTue, 27 May 2014 05:43:35 -0000https://sourceforge.net/p/tonto-chem/code/4389/https://sourceforge.net/p/tonto-chem/code/4388/. added reordering of cluster atoms into molecu...dylanTue, 27 May 2014 05:23:08 -0000https://sourceforge.net/p/tonto-chem/code/4388/https://sourceforge.net/p/tonto-chem/code/4387/. Fixes to partially let product-ESP work; must...dylanMon, 26 May 2014 06:48:49 -0000https://sourceforge.net/p/tonto-chem/code/4387/https://sourceforge.net/p/tonto-chem/code/4386/. Added auto group detection, all tests pass (e...dylanSun, 25 May 2014 07:52:13 -0000https://sourceforge.net/p/tonto-chem/code/4386/https://sourceforge.net/p/tonto-chem/code/4385/YAY! Now all tests & tests_for_CX but one pass ...dylanFri, 23 May 2014 09:03:24 -0000https://sourceforge.net/p/tonto-chem/code/4385/https://sourceforge.net/p/tonto-chem/code/4384/. Changes to allow cell & symmetry processing f...dylanThu, 22 May 2014 10:34:57 -0000https://sourceforge.net/p/tonto-chem/code/4384/https://sourceforge.net/p/tonto-chem/code/4383/Fermium test, changed, fails due to the broken ...lukas bucinkyWed, 21 May 2014 12:42:44 -0000https://sourceforge.net/p/tonto-chem/code/4383/https://sourceforge.net/p/tonto-chem/code/4382/Many tests pass; fails include:dylanWed, 21 May 2014 10:17:38 -0000https://sourceforge.net/p/tonto-chem/code/4382/https://sourceforge.net/p/tonto-chem/code/4381/. fixed anharmonicity with -4111, fixed Rw(F2)dylanWed, 21 May 2014 07:57:43 -0000https://sourceforge.net/p/tonto-chem/code/4381/https://sourceforge.net/p/tonto-chem/code/4380/. Teste test pass @orcadylanMon, 19 May 2014 09:38:49 -0000https://sourceforge.net/p/tonto-chem/code/4380/https://sourceforge.net/p/tonto-chem/code/4379/. Added CPHF diis back; added R(F2) statistics,...dylanMon, 19 May 2014 08:49:54 -0000https://sourceforge.net/p/tonto-chem/code/4379/https://sourceforge.net/p/tonto-chem/code/4378/. Fixed compile problem, added this moduledylanMon, 19 May 2014 05:04:20 -0000https://sourceforge.net/p/tonto-chem/code/4378/https://sourceforge.net/p/tonto-chem/code/4377/. remove asymmetric cif filesdylanMon, 19 May 2014 05:00:19 -0000https://sourceforge.net/p/tonto-chem/code/4377/https://sourceforge.net/p/tonto-chem/code/4376/. purifications + group_product_ESP/E_field + p...dylanFri, 16 May 2014 18:09:09 -0000https://sourceforge.net/p/tonto-chem/code/4376/https://sourceforge.net/p/tonto-chem/code/4375/. Changed Spackman86 hook for CE & MikedylanFri, 16 May 2014 06:53:11 -0000https://sourceforge.net/p/tonto-chem/code/4375/https://sourceforge.net/p/tonto-chem/code/4374/. wrong precodition; wrong matrix size correcteddylanFri, 16 May 2014 06:48:41 -0000https://sourceforge.net/p/tonto-chem/code/4374/https://sourceforge.net/p/tonto-chem/code/4373/. added facility for cphf diis, untested/unuseddylanFri, 16 May 2014 04:06:54 -0000https://sourceforge.net/p/tonto-chem/code/4373/https://sourceforge.net/p/tonto-chem/code/4372/. Added 2nd order CPHF (untested). CPHF DIIS ne...dylanThu, 15 May 2014 03:06:28 -0000https://sourceforge.net/p/tonto-chem/code/4372/https://sourceforge.net/p/tonto-chem/code/4371/. checked purification on exchange-repulsion in...dylanWed, 14 May 2014 21:35:33 -0000https://sourceforge.net/p/tonto-chem/code/4371/https://sourceforge.net/p/tonto-chem/code/4370/. added DM purification. Untested.dylanWed, 14 May 2014 20:50:01 -0000https://sourceforge.net/p/tonto-chem/code/4370/https://sourceforge.net/p/tonto-chem/code/4369/gchf laplacian routine call repairedlukas bucinkyWed, 14 May 2014 20:03:51 -0000https://sourceforge.net/p/tonto-chem/code/4369/https://sourceforge.net/p/tonto-chem/code/4368/. Added exchange-repulsion energy and tidied up...dylanWed, 14 May 2014 10:28:46 -0000https://sourceforge.net/p/tonto-chem/code/4368/https://sourceforge.net/p/tonto-chem/code/4367/. all tests pass @ marsdylanMon, 12 May 2014 09:36:17 -0000https://sourceforge.net/p/tonto-chem/code/4367/https://sourceforge.net/p/tonto-chem/code/4366/. fixed asym unit search - crystaldylanMon, 12 May 2014 08:38:39 -0000https://sourceforge.net/p/tonto-chem/code/4366/https://sourceforge.net/p/tonto-chem/code/4365/. fixed broken compile - sorrydylanMon, 12 May 2014 07:46:43 -0000https://sourceforge.net/p/tonto-chem/code/4365/https://sourceforge.net/p/tonto-chem/code/4364/. stage 2 purification - untesteddylanMon, 12 May 2014 07:41:17 -0000https://sourceforge.net/p/tonto-chem/code/4364/https://sourceforge.net/p/tonto-chem/code/4363/. minor format change, to: result (res)dylanMon, 12 May 2014 02:38:36 -0000https://sourceforge.net/p/tonto-chem/code/4363/https://sourceforge.net/p/tonto-chem/code/4362/. put_group_12_energies does not crash - wrong ...dylanFri, 09 May 2014 02:10:21 -0000https://sourceforge.net/p/tonto-chem/code/4362/https://sourceforge.net/p/tonto-chem/code/4361/PCE corrected IOTC structure factor stuff, unte...lukas bucinkyWed, 07 May 2014 11:31:51 -0000https://sourceforge.net/p/tonto-chem/code/4361/https://sourceforge.net/p/tonto-chem/code/4360/PCE IOTC lapl tests are in Ar_atom_*_IOTC part 2 lukas bucinkyWed, 07 May 2014 10:48:45 -0000https://sourceforge.net/p/tonto-chem/code/4360/https://sourceforge.net/p/tonto-chem/code/4359/PCE IOTC lapl tests are in Ar_atom_*_IOTClukas bucinkyWed, 07 May 2014 10:47:47 -0000https://sourceforge.net/p/tonto-chem/code/4359/https://sourceforge.net/p/tonto-chem/code/4358/. added provision for defning atom groups from ...dylanWed, 07 May 2014 06:05:51 -0000https://sourceforge.net/p/tonto-chem/code/4358/https://sourceforge.net/p/tonto-chem/code/4357/. product_E_Field_grid & product_ESP_grid done,...dylanWed, 07 May 2014 01:58:55 -0000https://sourceforge.net/p/tonto-chem/code/4357/https://sourceforge.net/p/tonto-chem/code/4356/PCE correction on Laplacians is in, tests will ...lukas bucinkyTue, 06 May 2014 22:54:04 -0000https://sourceforge.net/p/tonto-chem/code/4356/https://sourceforge.net/p/tonto-chem/code/4355/tonto compiles; in macros ONETHIRDS and TWOTHIR...lukas bucinkyTue, 06 May 2014 19:24:34 -0000https://sourceforge.net/p/tonto-chem/code/4355/https://sourceforge.net/p/tonto-chem/code/4354/PCE LAPL added to gaussian2.foo (step 1); I tri...lukas bucinkyTue, 06 May 2014 18:22:16 -0000https://sourceforge.net/p/tonto-chem/code/4354/https://sourceforge.net/p/tonto-chem/code/4353/. Something weird happening to macros ... bucin...dylanTue, 06 May 2014 08:25:52 -0000https://sourceforge.net/p/tonto-chem/code/4353/https://sourceforge.net/p/tonto-chem/code/4352/. all CX tests pass nowdylanTue, 06 May 2014 04:12:53 -0000https://sourceforge.net/p/tonto-chem/code/4352/https://sourceforge.net/p/tonto-chem/code/4351/When reading FChk files, subsequent density mat...Mike TurnerTue, 06 May 2014 03:30:35 -0000https://sourceforge.net/p/tonto-chem/code/4351/https://sourceforge.net/p/tonto-chem/code/4350/. added PURE & ELEMENTAL detectiondylanTue, 06 May 2014 02:13:16 -0000https://sourceforge.net/p/tonto-chem/code/4350/https://sourceforge.net/p/tonto-chem/code/4349/. stage 1 for basis-pointer removal, purificati...dylanTue, 06 May 2014 02:02:01 -0000https://sourceforge.net/p/tonto-chem/code/4349/https://sourceforge.net/p/tonto-chem/code/4348/a brief comment of FFAST introduced into GNU-gf...lukas bucinkyMon, 05 May 2014 20:40:02 -0000https://sourceforge.net/p/tonto-chem/code/4348/https://sourceforge.net/p/tonto-chem/code/4347/tunning of the IOTC PCE correction of effective...lukas bucinkyMon, 05 May 2014 20:30:32 -0000https://sourceforge.net/p/tonto-chem/code/4347/https://sourceforge.net/p/tonto-chem/code/4346/changed platforms/GNU-gfortran-on-LINUX to -0fastlukas bucinkyMon, 05 May 2014 14:06:30 -0000https://sourceforge.net/p/tonto-chem/code/4346/https://sourceforge.net/p/tonto-chem/code/4345/gchf laplacian, neg_laplacian for uhf/gchf, hop...lukas bucinkyMon, 05 May 2014 14:05:45 -0000https://sourceforge.net/p/tonto-chem/code/4345/https://sourceforge.net/p/tonto-chem/code/4344/Calculation of GKR repulsion term has a modifie...Mike TurnerMon, 05 May 2014 05:02:21 -0000https://sourceforge.net/p/tonto-chem/code/4344/https://sourceforge.net/p/tonto-chem/code/4343/. minor changes, macrosdylanSun, 04 May 2014 09:54:55 -0000https://sourceforge.net/p/tonto-chem/code/4343/https://sourceforge.net/p/tonto-chem/code/4342/. transfer over some changes - compilesdylanSun, 04 May 2014 09:51:12 -0000https://sourceforge.net/p/tonto-chem/code/4342/https://sourceforge.net/p/tonto-chem/code/4341/laplacian for UHF/UKS addedlukas bucinkyFri, 02 May 2014 07:34:54 -0000https://sourceforge.net/p/tonto-chem/code/4341/https://sourceforge.net/p/tonto-chem/code/4340/Added methods to calculate GKR atom-atom disper...Mike TurnerFri, 02 May 2014 05:47:10 -0000https://sourceforge.net/p/tonto-chem/code/4340/https://sourceforge.net/p/tonto-chem/code/4339/. Minore changes to fully pass tests ...dylanWed, 30 Apr 2014 04:01:22 -0000https://sourceforge.net/p/tonto-chem/code/4339/https://sourceforge.net/p/tonto-chem/code/4338/. always_pure -> puredylanWed, 30 Apr 2014 03:23:23 -0000https://sourceforge.net/p/tonto-chem/code/4338/https://sourceforge.net/p/tonto-chem/code/4337/. updated changes to foo.pl for ALWAYS_PURE and...dylanWed, 30 Apr 2014 03:18:26 -0000https://sourceforge.net/p/tonto-chem/code/4337/https://sourceforge.net/p/tonto-chem/code/4336/. put back accidentally removed DEFAULT_NULLdylanWed, 30 Apr 2014 03:13:03 -0000https://sourceforge.net/p/tonto-chem/code/4336/https://sourceforge.net/p/tonto-chem/code/4335/. Removed many compiler vensors & support only f95dylanWed, 30 Apr 2014 02:34:42 -0000https://sourceforge.net/p/tonto-chem/code/4335/https://sourceforge.net/p/tonto-chem/code/4334/. supporting only F95 from now; this for refere...dylanWed, 30 Apr 2014 02:27:29 -0000https://sourceforge.net/p/tonto-chem/code/4334/https://sourceforge.net/p/tonto-chem/code/4333/. supporting only >= F95 now ...dylanWed, 30 Apr 2014 02:26:21 -0000https://sourceforge.net/p/tonto-chem/code/4333/https://sourceforge.net/p/tonto-chem/code/4332/. supporting only >= F95 now ...dylanWed, 30 Apr 2014 02:25:24 -0000https://sourceforge.net/p/tonto-chem/code/4332/https://sourceforge.net/p/tonto-chem/code/4331/. remove LANGUAGE_F90 supportdylanWed, 30 Apr 2014 02:23:26 -0000https://sourceforge.net/p/tonto-chem/code/4331/https://sourceforge.net/p/tonto-chem/code/4330/. supporting only xlf now, not xlf90 ...dylanWed, 30 Apr 2014 02:22:07 -0000https://sourceforge.net/p/tonto-chem/code/4330/https://sourceforge.net/p/tonto-chem/code/4329/. removed LANGUAGE_FORTRAN90 supportdylanWed, 30 Apr 2014 02:20:43 -0000https://sourceforge.net/p/tonto-chem/code/4329/https://sourceforge.net/p/tonto-chem/code/4328/. removing support for LANGUAGE_FORTRAN90dylanWed, 30 Apr 2014 02:15:11 -0000https://sourceforge.net/p/tonto-chem/code/4328/https://sourceforge.net/p/tonto-chem/code/4327/. removed LANGUAGE_FORTRAN90 & BROKEN_PUREdylanWed, 30 Apr 2014 02:09:57 -0000https://sourceforge.net/p/tonto-chem/code/4327/https://sourceforge.net/p/tonto-chem/code/4326/. removed BROKEN_TYPE_INITILAIZATION & LANGUAGE...dylanWed, 30 Apr 2014 02:07:40 -0000https://sourceforge.net/p/tonto-chem/code/4326/https://sourceforge.net/p/tonto-chem/code/4325/. removed legacy LAHEY - much as it hurts :-(dylanWed, 30 Apr 2014 02:05:45 -0000https://sourceforge.net/p/tonto-chem/code/4325/https://sourceforge.net/p/tonto-chem/code/4324/. removed BROKEN_TYPE_INITIALIZATIONdylanWed, 30 Apr 2014 02:05:10 -0000https://sourceforge.net/p/tonto-chem/code/4324/https://sourceforge.net/p/tonto-chem/code/4323/. clean out legacy compilers ... ?dylanWed, 30 Apr 2014 02:01:54 -0000https://sourceforge.net/p/tonto-chem/code/4323/https://sourceforge.net/p/tonto-chem/code/4322/. got rid of BROKEN_PURE - broken distro?dylanWed, 30 Apr 2014 02:00:17 -0000https://sourceforge.net/p/tonto-chem/code/4322/https://sourceforge.net/p/tonto-chem/code/4321/. removed absoft - never used anyway & can get ...dylanWed, 30 Apr 2014 01:57:03 -0000https://sourceforge.net/p/tonto-chem/code/4321/https://sourceforge.net/p/tonto-chem/code/4320/. added CREATE/COPY_COMPONENT explicit macro intodylanFri, 11 Apr 2014 07:50:21 -0000https://sourceforge.net/p/tonto-chem/code/4320/https://sourceforge.net/p/tonto-chem/code/4319/. fix saved_isosurface_plot bugdylanThu, 10 Apr 2014 04:09:12 -0000https://sourceforge.net/p/tonto-chem/code/4319/https://sourceforge.net/p/tonto-chem/code/4318/. Wrong surface property setup; tidied isosurfa...dylanMon, 07 Apr 2014 08:53:58 -0000https://sourceforge.net/p/tonto-chem/code/4318/https://sourceforge.net/p/tonto-chem/code/4317/. bond density code added , tests pass @marsdylanMon, 31 Mar 2014 05:42:28 -0000https://sourceforge.net/p/tonto-chem/code/4317/https://sourceforge.net/p/tonto-chem/code/4316/. added bond_ED (actually non_s)dylanSat, 29 Mar 2014 08:18:57 -0000https://sourceforge.net/p/tonto-chem/code/4316/https://sourceforge.net/p/tonto-chem/code/4315/. updated syntax highlighting v3.2 from latestdylanTue, 25 Mar 2014 12:39:41 -0000https://sourceforge.net/p/tonto-chem/code/4315/https://sourceforge.net/p/tonto-chem/code/4314/. most tests passing except for anharmonicitydylanSat, 22 Mar 2014 09:18:34 -0000https://sourceforge.net/p/tonto-chem/code/4314/