From bcc9f481d9bbb1cb160a0a9d9d47ce41d7f877f6 Mon Sep 17 00:00:00 2001 From: Aydin Date: Mon, 1 Jun 2026 15:59:31 -0400 Subject: [PATCH 1/2] add basis sets --- gbasis/basis/aambs.gbs | 8554 ++++++++++++++ gbasis/basis/ano-rcc.gbs | 20992 +++++++++++++++++++++++++++++++++ gbasis/basis/ano-rcc.gbs.bak | 20992 +++++++++++++++++++++++++++++++++ gbasis/basis/minao.gbs | 4934 ++++++++ gbasis/basis/sto-6g.gbs | 997 ++ 5 files changed, 56469 insertions(+) create mode 100644 gbasis/basis/aambs.gbs create mode 100644 gbasis/basis/ano-rcc.gbs create mode 100644 gbasis/basis/ano-rcc.gbs.bak create mode 100644 gbasis/basis/minao.gbs create mode 100644 gbasis/basis/sto-6g.gbs diff --git a/gbasis/basis/aambs.gbs b/gbasis/basis/aambs.gbs new file mode 100644 index 00000000..f3871e8c --- /dev/null +++ b/gbasis/basis/aambs.gbs @@ -0,0 +1,8554 @@ +!Basis set, aambs, generated using HORTON + +**** +H 0 +S 8 1.00 + 0.086540351462 0.278547941 + 0.246095662856 0.488609358 + 0.69982469742 0.254169291 + 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STO-6G DMSL Basis Set Dxchange Library 12/23/13 4:55 PM +! Dlements References +! -------- ---------- +! H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 51, 2657 +! (1969). +! Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart and J.A. Pople, +! J. Chem. 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0.1167881618D+03 -0.7943126362D-02 -0.7139358907D-02 + 0.3362904459D+02 -0.7100264172D-01 -0.1829277070D-01 + 0.1322714520D+02 -0.1785026925D+00 0.7621621428D-01 + 0.6045254920D+01 0.1510635058D+00 0.4145098597D+00 + 0.3008517890D+01 0.7354914767D+00 0.4889621471D+00 + 0.1545060645D+01 0.2760593123D+00 0.1058816521D+00 +SP 6 1.00 + 0.7733865882D+01 0.3775056000D-02 -0.7052075000D-02 + 0.2488491572D+01 -0.5585965000D-01 -0.5259505000D-01 + 0.1063246964D+01 -0.3192946000D+00 -0.3773450000D-01 + 0.5302031339D+00 -0.2764780000D-01 0.3874773000D+00 + 0.2861803854D+00 0.9049199000D+00 0.5791672000D+00 + 0.1591330480D+00 0.3406258000D+00 0.1221817000D+00 +D 6 1.00 + 0.1167881618D+03 0.6633434386D-02 + 0.3362904459D+02 0.5958177963D-01 + 0.1322714520D+02 0.2401949582D+00 + 0.6045254920D+01 0.4648114679D+00 + 0.3008517890D+01 0.3434092326D+00 + 0.1545060645D+01 0.5389056980D-01 +**** +Kr 0 +S 6 1.00 + 0.2885373644D+05 0.9163596280D-02 + 0.5290300991D+04 0.4936149294D-01 + 0.1480035573D+04 0.1685383049D+00 + 0.5084321647D+03 0.3705627997D+00 + 0.1974390878D+03 0.4164915298D+00 + 0.8131631964D+02 0.1303340841D+00 +SP 6 1.00 + 0.2425796448D+04 -0.1325278809D-01 0.3759696623D-02 + 0.4801284244D+03 -0.4699171014D-01 0.3767936984D-01 + 0.1492235564D+03 -0.3378537151D-01 0.1738967435D+00 + 0.5741168085D+02 0.2502417861D+00 0.4180364347D+00 + 0.2493393212D+02 0.5951172526D+00 0.4258595477D+00 + 0.1142904540D+02 0.2407061763D+00 0.1017082955D+00 +SP 6 1.00 + 0.1284965766D+03 -0.7943126362D-02 -0.7139358907D-02 + 0.3700047197D+02 -0.7100264172D-01 -0.1829277070D-01 + 0.1455321200D+02 -0.1785026925D+00 0.7621621428D-01 + 0.6651312517D+01 0.1510635058D+00 0.4145098597D+00 + 0.3310132155D+01 0.7354914767D+00 0.4889621471D+00 + 0.1699958288D+01 0.2760593123D+00 0.1058816521D+00 +SP 6 1.00 + 0.8808666254D+01 0.3775056000D-02 -0.7052075000D-02 + 0.2834325299D+01 -0.5585965000D-01 -0.5259505000D-01 + 0.1211009836D+01 -0.3192946000D+00 -0.3773450000D-01 + 0.6038871793D+00 -0.2764780000D-01 0.3874773000D+00 + 0.3259517997D+00 0.9049199000D+00 0.5791672000D+00 + 0.1812482827D+00 0.3406258000D+00 0.1221817000D+00 +D 6 1.00 + 0.1284965766D+03 0.6633434386D-02 + 0.3700047197D+02 0.5958177963D-01 + 0.1455321200D+02 0.2401949582D+00 + 0.6651312517D+01 0.4648114679D+00 + 0.3310132155D+01 0.3434092326D+00 + 0.1699958288D+01 0.5389056980D-01 +**** + + + From ffae462301fa657038234a5b2fffd086b4640840 Mon Sep 17 00:00:00 2001 From: Aydin Date: Tue, 2 Jun 2026 17:04:45 -0400 Subject: [PATCH 2/2] delete redundant basis set --- gbasis/basis/ano-rcc.gbs | 20992 --------------------------------- gbasis/basis/ano-rcc.gbs.bak | 20992 --------------------------------- 2 files changed, 41984 deletions(-) delete mode 100644 gbasis/basis/ano-rcc.gbs delete mode 100644 gbasis/basis/ano-rcc.gbs.bak diff --git a/gbasis/basis/ano-rcc.gbs b/gbasis/basis/ano-rcc.gbs deleted file mode 100644 index a5202451..00000000 --- a/gbasis/basis/ano-rcc.gbs +++ /dev/null @@ -1,20992 +0,0 @@ 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-0.06459928 - 0.802261 -0.10083218 - 0.362648 -0.09757614 - 0.113995 0.23012159 - 0.051237 0.61023898 - 0.022468 0.28494061 - 0.00786 0.0040269 -**** -Be 0 -S 14 1.00 - 22628.599 8.444D-05 - 3372.3181 0.00046015 - 760.3504 0.00228539 - 211.74048 0.00964813 - 67.223468 0.0349447 - 23.372177 0.10610999 - 8.721373 0.24582404 - 3.468091 0.38624288 - 1.452144 0.31055261 - 0.608615 0.06415934 - 0.257686 -0.00226505 - 0.104176 -0.00052175 - 0.042427 -0.00087575 - 0.014849 0.00012422 -S 14 1.00 - 22628.599 -1.587D-05 - 3372.3181 -8.657D-05 - 760.3504 -0.00043022 - 211.74048 -0.00182508 - 67.223468 -0.00668275 - 23.372177 -0.0209512 - 8.721373 -0.05200309 - 3.468091 -0.09849177 - 1.452144 -0.13558007 - 0.608615 -0.06429876 - 0.257686 0.3125415 - 0.104176 0.62704686 - 0.042427 0.21102315 - 0.014849 -0.00410467 -**** -B 0 -S 14 1.00 - 33360.217 0.00010397 - 4972.0952 0.00052544 - 1125.6417 0.00250906 - 316.49136 0.01031888 - 102.00726 0.03636633 - 36.295873 0.1064608 - 13.97141 0.24039999 - 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74761.715 -2.707D-05 - 11123.654 -0.00011837 - 2512.6857 -0.00052038 - 703.77729 -0.00210293 - 225.47879 -0.0075682 - 79.61581 -0.02346767 - 30.237283 -0.06042901 - 12.263622 -0.11705491 - 5.265086 -0.15553215 - 2.333471 -0.02468935 - 0.901856 0.36250545 - 0.358336 0.5550845 - 0.141093 0.21483769 - 0.049383 0.00898385 -P 9 1.00 - 126.66657 0.00123363 - 29.837389 0.00949341 - 9.394038 0.04293962 - 3.405104 0.13629254 - 1.35 0.29213625 - 0.557696 0.38878876 - 0.232449 0.29468014 - 0.094264 0.08012876 - 0.032992 0.00054052 -**** -O 0 -S 14 1.00 - 105374.95 0.00012386 - 15679.24 0.00051201 - 3534.5447 0.00215291 - 987.36516 0.00852844 - 315.97875 0.03018049 - 111.65428 0.09099702 - 42.699451 0.21779364 - 17.395596 0.36862457 - 7.438309 0.33667073 - 3.222862 0.0965763 - 1.253877 0.00214452 - 0.495155 0.00119435 - 0.191665 0.00053902 - 0.067083 0.00021034 -S 14 1.00 - 105374.95 -2.815D-05 - 15679.24 -0.0001163 - 3534.5447 -0.00049092 - 987.36516 -0.00194616 - 315.97875 -0.0070053 - 111.65428 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