| Name | Größe | Rev. | Zeit | Autor | Log Message |
|---|---|---|---|---|---|
 c2h6_pm3pddg.in |
636 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| c2h6_pm3_vdw_MC.in |
759 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
| c2h6_pm3_directCIS_singlet_MC.dat |
175.56 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_zindos_directCIS_singlet_force.in |
770 | r1351 | 2013-05-23 10:43:11 | mikiya_fujii | Tests and documentations for excited ... |
| c2h6_zindos_directCIS_singlet_force.dat |
182.08 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| c2h6_pm3pddg_opt_gediis.in |
584 | r1486 | 2013-08-23 16:06:24 | ktns | Utilize GEDIIS optimization method. #... |
| c2h6_am1_davidsonCIS_singlet_force.in |
817 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| c2h6_mndo_davidsonCIS_singlet.dat |
11.95 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo_force.dat |
34.54 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_directCIS_singlet.in |
786 | r1263 | 2013-01-27 20:53:20 | okymmolds | Add manual(README.txt) and test-input... |
| c2h6_pm3pddg_force.dat |
34.12 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1.in |
631 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
| c2h6-h2o-cluster_pm3pddg_freq.in |
773 | r1154 | 2012-11-29 19:20:47 | mikiya_fujii | test for frequencies are updated. #27027 |
| c2h6_zindos_davidsonCIS_singlet.in |
821 | r637 | 2012-05-17 10:44:40 | mikiya_fujii | Test suite is updated for dipole and ... |
| FNC1_translate.in |
2.33 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
| FNC1_translate.dat |
11.69 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo_davidsonCIS_singlet_force.dat |
70.85 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_pm3_directCIS_singlet.dat |
13.85 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_directCIS_singlet_force.in |
766 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| c2h6_pm3pddg_opt_steepest.in |
604 | r539 | 2012-02-12 01:05:22 | mikiya_fujii | test outptu for steepest descent is m... |
| c2h6_pm3_vdw_force.in |
730 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
| c2h6_am1_force.dat |
33.99 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_zindos_davidsonCIS_singlet.dat |
9.17 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| ch4_zindos_directCIS_singlet.dat |
13.75 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| ch4_am1_davidsonCIS_singlet.in |
544 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_mndo_directCIS_singlet.in |
706 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
| Test_Of_MolDS.rb |
36.61 k | r1592 | 2013-12-25 16:14:27 | mikiya_fujii | A patch for test results is applied. ... |
| c2h6_pm3_force.dat |
34.03 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_MC.dat |
27.73 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_vdw.dat |
5.82 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6-nh3-cluster_pm3d_freq.in |
824 | r1154 | 2012-11-29 19:20:47 | mikiya_fujii | test for frequencies are updated. #27027 |
| ch4_mndo_davidsonCIS_singlet.dat |
9.33 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_zindos_force.dat |
34.44 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| ch4_pm3_directCIS_singlet.in |
493 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| ch4_am1.in |
518 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_pm3_davidsonCIS_singlet_force.dat |
69.51 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_am1.dat |
4.74 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_directCIS_singlet_force.dat |
182.18 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo.dat |
5.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3.in |
631 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
| c2h6_cndo2.in |
634 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
| c2h6_pm3pddg_opt_gediis.dat |
93.44 k | r1494 | 2013-08-23 16:09:48 | ktns | Test for GEDIIS optimization is added... |
| FNC1_principal.dat |
7.78 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo_davidsonCIS_singlet.in |
757 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
| FNC1_rot120.in |
2.38 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
| c2h6_mndo_directCIS_singlet.dat |
30.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_rpmd.dat |
58.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1d.in |
633 | r648 | 2012-05-20 11:19:01 | mikiya_fujii | am1d is implemented and test files ar... |
| ch4_cndo2.dat |
4.62 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_opt_bfgs.dat |
96.36 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1d.dat |
5.69 k | r648 | 2012-05-20 11:19:01 | mikiya_fujii | am1d is implemented and test files ar... |
| c2h6_mndo_directCIS_singlet_force_heap_limit.in |
805 | r430 | 2012-01-06 20:52:22 | mikiya_fujii | Set limitation of heap. #27043 |
| ch4_pm3_davidsonCIS_singlet.dat |
9.27 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in |
907 | r482 | 2012-01-30 11:09:32 | mikiya_fujii | Test files for adiabatic RPMD are add... |
| c2h6_pm3pddg_opt_steepest.dat |
92.67 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_zindos_directCIS_singlet.in |
497 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| h2s_cndo2.dat |
4.36 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c4h4s_zindos_directCIS_singlet.dat |
76.71 k | r1584 | 2013-12-20 18:01:35 | mikiya_fujii | Test of ZINDO/S for thiophene is adde... |
| ch4_pm3.in |
518 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| ch4_mndo.dat |
4.83 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_directCIS_singlet.dat |
32.46 k | r1299 | 2013-02-15 19:09:35 | mikiya_fujii | Memory leak about ZindoS::atomicUnpai... |
| h2s_zindos_directCIS_singlet.dat |
9.45 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| ch4_cndo2.in |
521 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_pm3pddg_opt_bfgs.in |
583 | r856 | 2012-07-02 16:09:47 | ktns | Test for BFGS optimization is added. ... |
| c2h6_pm3_davidsonCIS_singlet_force.in |
817 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| ch4_mndo_directCIS_singlet.dat |
13.9 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| FNC2_TNC2.in |
8.03 k | r1323 | 2013-03-12 17:46:46 | mikiya_fujii | test file which does not used in test... |
| c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat |
158.53 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_vdw_force.dat |
35.18 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg.dat |
5.61 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_vdw_MC.dat |
28.88 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_indo.in |
520 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| ch4_am1_davidsonCIS_singlet.dat |
9.23 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_mndo.in |
519 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| ch4_am1_directCIS_singlet.dat |
13.8 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_directCIS_singlet.in |
710 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| ch4_pm3.dat |
4.78 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| FNC1_rot120.dat |
11.65 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_vdw.in |
669 | r580 | 2012-03-16 22:49:23 | mikiya_fujii | Output and test files are modified fo... |
| c2h6_pm3pddg_rpmd.in |
782 | r482 | 2012-01-30 11:09:32 | mikiya_fujii | Test files for adiabatic RPMD are add... |
| c2h6_am1.dat |
5.54 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_opt_conjugate.dat |
40.01 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo_davidsonCIS_singlet_force.in |
818 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| c2h6_mndo_directCIS_singlet_force_heap_limit.dat |
4.56 k | r1557 | 2013-11-01 16:18:19 | mikiya_fujii | MolDS.out is renamed to molds. #32380 |
| c2h6-nh3-cluster_pm3d_freq.dat |
45.23 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| FNC3_PNC2-2.in |
28.37 k | r423 | 2012-01-05 17:09:40 | mikiya_fujii | sample files for FNC and PNC or TNC a... |
| c2h6_pm3pddg_davidsonCIS_singlet_force.dat |
68.42 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_mndo_directCIS_singlet_force.dat |
183.14 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1_directCIS_singlet.in |
705 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
| c2h6_pm3d.in |
633 | r646 | 2012-05-20 05:01:16 | mikiya_fujii | Test of PM3-D is added. #28439 |
| c2h6_cndo2.dat |
5.43 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1_davidsonCIS_singlet_force.dat |
69.65 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_davidsonCIS_singlet.in |
756 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_pm3_davidsonCIS_singlet.dat |
11.91 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_MC.in |
721 | r459 | 2012-01-19 10:38:58 | mikiya_fujii | Test of MC is added. #27112 |
| c2h6_zindos_directCIS_singlet.in |
770 | r637 | 2012-05-17 10:44:40 | mikiya_fujii | Test suite is updated for dipole and ... |
| c2h6_mndo_directCIS_singlet_force.in |
767 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| c2h6_indo.dat |
5.42 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3_directCIS_singlet_MC.in |
795 | r459 | 2012-01-19 10:38:58 | mikiya_fujii | Test of MC is added. #27112 |
| ch4_zindos_davidsonCIS_singlet.in |
548 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| h2s_cndo2.in |
320 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
| c2h6_pm3d.dat |
5.79 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| FNC1_principal.in |
2.33 k | r443 | 2012-01-13 12:21:38 | mikiya_fujii | SimulationType is added. #27119 |
| c4h4s_zindos_directCIS_singlet.in |
702 | r1584 | 2013-12-20 18:01:35 | mikiya_fujii | Test of ZINDO/S for thiophene is adde... |
| ch4_am1_directCIS_singlet.in |
493 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_pm3pddg_davidsonCIS_singlet.dat |
11.73 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| h2s_zindos_davidsonCIS_singlet.in |
445 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_pm3pddg_force.in |
697 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| c2h6_pm3_force.in |
692 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_pm3pddg_directCIS_singlet.dat |
30.63 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6-h2o-cluster_pm3pddg_freq.dat |
39 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_pm3_davidsonCIS_singlet.in |
544 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| ch4_mndo_directCIS_singlet.in |
494 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_indo.in |
632 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
| FNC4_PNC2-2.in |
32.01 k | r423 | 2012-01-05 17:09:40 | mikiya_fujii | sample files for FNC and PNC or TNC a... |
| c2h6_pm3pddg_directCIS_singlet_force.in |
771 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| c2h6_am1_davidsonCIS_singlet.dat |
11.87 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_directCIS_singlet_force.dat |
182.75 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_am1_force.in |
692 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_mndo.in |
632 | r390 | 2011-12-27 00:08:26 | mikiya_fujii | Some files for test is added. #27012 |
| c2h6_am1_directCIS_singlet.dat |
30.5 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3.dat |
5.59 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| ch4_indo.dat |
4.62 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| c2h6_pm3pddg_davidsonCIS_singlet.in |
761 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| c2h6_am1_directCIS_singlet_force.in |
766 | r397 | 2011-12-31 15:02:13 | mikiya_fujii | Some files for testing are added. #27012 |
| h2o_zindos_directCIS_singlet.in |
390 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
| c2h6_mndo_force.in |
693 | r394 | 2011-12-29 19:27:07 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_am1_directCIS_singlet_force.dat |
182.37 k | r1297 | 2013-02-12 05:05:52 | mikiya_fujii | test suit is updated for r1296. #30605 |
| h2o_zindos_directCIS_singlet.dat |
9.41 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| h2s_zindos_davidsonCIS_singlet.dat |
8.36 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| h2s_zindos_directCIS_singlet.in |
394 | r391 | 2011-12-27 21:12:19 | mikiya_fujii | Some files for test are added. #27012 |
| c2h6_pm3pddg_opt_conjugate.in |
606 | r542 | 2012-02-12 02:24:21 | mikiya_fujii | test files for conjugate gradient opt... |
| c2h6_zindos_davidsonCIS_singlet.dat |
13.97 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| ch4_mndo_davidsonCIS_singlet.in |
545 | r751 | 2012-06-20 14:56:44 | mikiya_fujii | Output files for the test-suite is up... |
| c2h6_zindos_force.in |
696 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
| c2h6_zindos_directCIS_singlet.dat |
199.95 k | r1581 | 2013-12-19 20:06:01 | mikiya_fujii | Sulfer parameter set in ZINDO/S is ch... |
| c2h6_pm3pddg_davidsonCIS_singlet_force.in |
822 | r398 | 2011-12-31 16:34:43 | mikiya_fujii | some testfiles are added. #27012 |
| c2h6_am1_davidsonCIS_singlet.in |
756 | r392 | 2011-12-28 19:28:56 | mikiya_fujii | Some test files are added. #27012 |
