From ea78befb4f420c3db35b339eac7056f4220581d7 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 2 Jun 2020 22:36:56 +0200 Subject: [PATCH] BSE2 debug done --- examples/molecule.BH | 4 +- examples/molecule.H2 | 2 +- examples/molecule.H2O | 4 ++ examples/molecule.HF | 4 +- input/basis | 113 ++++++++++++++++++++++-------------------- input/molecule | 5 +- input/molecule.xyz | 5 +- 7 files changed, 75 insertions(+), 62 deletions(-) diff --git a/examples/molecule.BH b/examples/molecule.BH index 20cbea8..ff61933 100644 --- a/examples/molecule.BH +++ b/examples/molecule.BH @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd 2 3 3 0 0 # Znuc x y z - H 0. 0. 0. - B 0. 0. 2.3281424179 + B 0. 0. 0. + H 0. 0. 2.3281426 diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 81c624a..02d5058 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -2,4 +2,4 @@ 2 1 1 0 0 # Znuc x y z H 0. 0. 0. - H 0. 0. 1.4 + H 0. 0. 1.435 diff --git a/examples/molecule.H2O b/examples/molecule.H2O index d22e22e..12a9ac0 100644 --- a/examples/molecule.H2O +++ b/examples/molecule.H2O @@ -1,6 +1,10 @@ # nAt nEla nElb nCore nRyd 3 5 5 0 0 # Znuc x y z +O 0.0 0.0 0.226200217 +H 0.0 1.43921542 -0.904422923 +H 0.0 -1.43921542 -0.904422923 + O 0. 0. -0.13209669 H 0. 1.43152878 0.97970006 H 0. -1.43152878 0.97970006 diff --git a/examples/molecule.HF b/examples/molecule.HF index 863318c..dae2ce3 100644 --- a/examples/molecule.HF +++ b/examples/molecule.HF @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd 2 5 5 0 0 # Znuc x y z - F 0. 0. 0.000 - H 0. 0. 1.733 + H 0. 0. 0.000 + F 0. 0. 1.733 diff --git a/input/basis b/input/basis index 27669ff..93f1bae 100644 --- a/input/basis +++ b/input/basis @@ -1,66 +1,73 @@ -1 21 -S 10 - 1 54620.0000000 0.0000180 - 2 8180.0000000 0.0001380 - 3 1862.0000000 0.0007230 - 4 527.3000000 0.0030390 - 5 172.0000000 0.0109080 - 6 62.1000000 0.0340350 - 7 24.2100000 0.0911930 - 8 9.9930000 0.1992680 - 9 4.3050000 0.3293550 - 10 1.9210000 0.3404890 -S 10 - 1 54620.0000000 -0.0000030 - 2 8180.0000000 -0.0000250 - 3 1862.0000000 -0.0001310 - 4 527.3000000 -0.0005580 - 5 172.0000000 -0.0019880 - 6 62.1000000 -0.0063700 - 7 24.2100000 -0.0172170 - 8 9.9930000 -0.0408580 - 9 4.3050000 -0.0742370 - 10 1.9210000 -0.1192340 +1 15 +S 9 + 1 33980.0000000 0.0000910 + 2 5089.0000000 0.0007040 + 3 1157.0000000 0.0036930 + 4 326.6000000 0.0153600 + 5 106.1000000 0.0529290 + 6 38.1100000 0.1470430 + 7 14.7500000 0.3056310 + 8 6.0350000 0.3993450 + 9 2.5300000 0.2170510 +S 9 + 1 33980.0000000 -0.0000190 + 2 5089.0000000 -0.0001510 + 3 1157.0000000 -0.0007850 + 4 326.6000000 -0.0033240 + 5 106.1000000 -0.0115120 + 6 38.1100000 -0.0341600 + 7 14.7500000 -0.0771730 + 8 6.0350000 -0.1414930 + 9 2.5300000 -0.1180190 S 1 - 1 0.8663000 1.0000000 + 1 0.7355000 1.0000000 S 1 - 1 0.2475000 1.0000000 + 1 0.2905000 1.0000000 S 1 - 1 0.1009000 1.0000000 -S 1 - 1 0.0412900 1.0000000 -P 4 - 1 43.7500000 0.0006330 - 2 10.3300000 0.0048080 - 3 3.2260000 0.0205270 - 4 1.1270000 0.0678160 + 1 0.1111000 1.0000000 +P 3 + 1 34.5100000 0.0053780 + 2 7.9150000 0.0361320 + 3 2.3680000 0.1424930 P 1 - 1 0.4334000 1.0000000 + 1 0.8132000 1.0000000 P 1 - 1 0.1808000 1.0000000 + 1 0.2890000 1.0000000 P 1 - 1 0.0782700 1.0000000 -P 1 - 1 0.0337200 1.0000000 + 1 0.1007000 1.0000000 D 1 - 1 1.6350000 1.0000000 + 1 1.8480000 1.0000000 D 1 - 1 0.7410000 1.0000000 + 1 0.6490000 1.0000000 D 1 - 1 0.3350000 1.0000000 -D 1 - 1 0.1519000 1.0000000 + 1 0.2280000 1.0000000 F 1 - 1 0.6860000 1.0000000 + 1 1.4190000 1.0000000 F 1 - 1 0.4010000 1.0000000 -F 1 - 1 0.2350000 1.0000000 + 1 0.4850000 1.0000000 G 1 - 1 0.6030000 1.0000000 -G 1 - 1 0.3240000 1.0000000 -H 1 - 1 0.5100000 1.0000000 - + 1 1.0110000 1.0000000 +2 10 +S 3 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 +S 1 + 1 0.7977000 1.0000000 +S 1 + 1 0.2581000 1.0000000 +S 1 + 1 0.0898900 1.0000000 +P 1 + 1 2.2920000 1.0000000 +P 1 + 1 0.8380000 1.0000000 +P 1 + 1 0.2920000 1.0000000 +D 1 + 1 2.0620000 1.0000000 +D 1 + 1 0.6620000 1.0000000 +F 1 + 1 1.3970000 1.0000000 diff --git a/input/molecule b/input/molecule index 6a6f6d1..8715e4f 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 2 2 0 0 + 2 3 3 0 0 # Znuc x y z - Be 0.0 0.0 0.0 + C 0. 0. 0. + H 0. 0. 2.13709127 diff --git a/input/molecule.xyz b/input/molecule.xyz index 8023e37..a901cdf 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -1,3 +1,4 @@ - 1 + 2 - Be 0.0000000000 0.0000000000 0.0000000000 + C 0.0000000000 0.0000000000 0.0000000000 + H 0.0000000000 0.0000000000 1.1309000791