diff --git a/Be2_cc-pvtz/pes_CISD.dat b/Be2_cc-pvtz/pes_CISD.dat new file mode 100644 index 0000000..ae038f7 --- /dev/null +++ b/Be2_cc-pvtz/pes_CISD.dat @@ -0,0 +1,49 @@ +2.0 -29.22939633 +2.1 -29.23551077 +2.2 -29.23911409 +2.3 -29.24096015 +2.4 -29.24166144 +2.5 -29.24170107 +2.6 -29.24141920 +2.7 -29.24102406 +2.8 -29.24062785 +2.9 -29.24028273 +3.0 -29.24000634 +3.1 -29.23979849 +3.2 -29.23965025 +3.3 -29.23954972 +3.4 -29.23948486 +3.5 -29.23944528 +3.6 -29.23942236 +3.7 -29.23940979 +3.8 -29.23940276 +3.9 -29.23939817 +4.0 -29.23939375 +4.1 -29.23938821 +4.2 -29.23938063 +4.3 -29.23937071 +4.4 -29.23935806 +4.5 -29.23934291 +4.6 -29.23932528 +4.7 -29.23930543 +4.8 -29.23928381 +4.9 -29.23926068 +5.0 -29.23923655 +5.1 -29.23921181 +5.2 -29.23918680 +5.3 -29.23916188 +5.4 -29.23913735 +5.5 -29.23911333 +5.6 -29.23909012 +5.7 -29.23906778 +5.8 -29.23904645 +5.9 -29.23902615 +6.0 -29.23900693 +6.5 -29.23892791 +7.0 -29.23887573 +7.5 -29.23884494 +8.0 -29.23882835 +8.5 -29.23881985 +9.0 -29.23881545 +9.5 -29.23881295 +10.0 -29.23881142 diff --git a/Be2_cc-pvtz/pes_CISDT.dat b/Be2_cc-pvtz/pes_CISDT.dat new file mode 100644 index 0000000..30b2b7d --- /dev/null +++ b/Be2_cc-pvtz/pes_CISDT.dat @@ -0,0 +1,49 @@ +2.0 -29.23565915 +2.1 -29.24141713 +2.2 -29.24464430 +2.3 -29.24609705 +2.4 -29.24639449 +2.5 -29.24602859 +2.6 -29.24534944 +2.7 -29.24457463 +2.8 -29.24382332 +2.9 -29.24315178 +3.0 -29.24257953 +3.1 -29.24210610 +3.2 -29.24172120 +3.3 -29.24141088 +3.4 -29.24116092 +3.5 -29.24095849 +3.6 -29.24079291 +3.7 -29.24065566 +3.8 -29.24054005 +3.9 -29.24044098 +4.0 -29.24035481 +4.1 -29.24027854 +4.2 -29.24021006 +4.3 -29.24014764 +4.4 -29.24009001 +4.5 -29.24003615 +4.6 -29.23998535 +4.7 -29.23993706 +4.8 -29.23989094 +4.9 -29.23984677 +5.0 -29.23980450 +5.1 -29.23976407 +5.2 -29.23972548 +5.3 -29.23968876 +5.4 -29.23965394 +5.5 -29.23962100 +5.6 -29.23958993 +5.7 -29.23956072 +5.8 -29.23953333 +5.9 -29.23950772 +6.0 -29.23948383 +6.5 -29.23938829 +7.0 -29.23932681 +7.5 -29.23929056 +8.0 -29.23927071 +8.5 -29.23926021 +9.0 -29.23925453 +9.5 -29.23925118 +10.0 -29.23924908 diff --git a/Be2_cc-pvtz/pes_CISDTQ.dat b/Be2_cc-pvtz/pes_CISDTQ.dat new file mode 100644 index 0000000..52c2a29 --- /dev/null +++ b/Be2_cc-pvtz/pes_CISDTQ.dat @@ -0,0 +1,49 @@ +2.0 -29.24649889 +2.1 -29.25158841 +2.2 -29.25423390 +2.3 -29.25518675 +2.4 -29.25506969 +2.5 -29.25438088 +2.6 -29.25347048 +2.7 -29.25254481 +2.8 -29.25170793 +2.9 -29.25099896 +3.0 -29.25042283 +3.1 -29.24996713 +3.2 -29.24961267 +3.3 -29.24933942 +3.4 -29.24912879 +3.5 -29.24896493 +3.6 -29.24883602 +3.7 -29.24873239 +3.8 -29.24864701 +3.9 -29.24857489 +4.0 -29.24851219 +4.1 -29.24845625 +4.2 -29.24840522 +4.3 -29.24835760 +4.4 -29.24831243 +4.5 -29.24826889 +4.6 -29.24822660 +4.7 -29.24818520 +4.8 -29.24814461 +4.9 -29.24810481 +5.0 -29.24806587 +5.1 -29.24802797 +5.2 -29.24799120 +5.3 -29.24795576 +5.4 -29.24792179 +5.5 -29.24788928 +5.6 -29.24785838 +5.7 -29.24782910 +5.8 -29.24780147 +5.9 -29.24777547 +6.0 -29.24775107 +6.5 -29.24765250 +7.0 -29.24758840 +7.5 -29.24755066 +8.0 -29.24753038 +8.5 -29.24751971 +9.0 -29.24751419 +9.5 -29.24751095 +10.0 -29.24750912 diff --git a/Be2_cc-pvtz/pes_ooCISD.dat b/Be2_cc-pvtz/pes_ooCISD.dat new file mode 100644 index 0000000..4b99c98 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCISD.dat @@ -0,0 +1,50 @@ +2.0 -29.22978380 +2.1 -29.23585459 +2.2 -29.23941673 +2.3 -29.24122396 +2.4 -29.24188945 +2.5 -29.24189704 +2.6 -29.24158750 +2.7 -29.24116961 +2.8 -29.24075536 +2.9 -29.24039623 +3.0 -29.24010931 +3.1 -29.23989354 +3.2 -29.23973935 +3.3 -29.23963426 +3.4 -29.23956592 +3.5 -29.23952343 +3.6 -29.23949851 +3.7 -29.23948415 +3.8 -29.23947572 +3.9 -29.23946983 +4.0 -29.23946445 +4.1 -29.23945802 +4.2 -29.23944970 +4.3 -29.23943904 +4.4 -29.23942583 +4.5 -29.23941008 +4.6 -29.23939124 +4.7 -29.23936869 +4.8 -29.23934953 +4.9 -29.23932602 +5.0 -29.23930151 +5.1 -29.23927641 +5.2 -29.23925108 +5.3 -29.23922238 +5.4 -29.23920101 +5.5 -29.23917677 +5.6 -29.23915280 +5.7 -29.23913036 +5.8 -29.23910886 +5.9 -29.23908751 +6.0 -29.23906929 +6.5 -29.23896936 +7.0 -29.23893415 +7.5 -29.23890588 +8.0 -29.23888468 +8.5 -29.23887686 +9.0 -29.23887493 +9.5 -29.23887300 +10.0 -29.23887174 + diff --git a/Be2_cc-pvtz/pes_ooCIo1.5_1.dat b/Be2_cc-pvtz/pes_ooCIo1.5_1.dat new file mode 100644 index 0000000..8b3e192 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1.5_1.dat @@ -0,0 +1,4 @@ +2.0 -29.20250346 +2.1 -29.20209126 +2.2 -29.20431758 +2.3 -29.20483072 diff --git a/Be2_cc-pvtz/pes_ooCIo1_1.dat b/Be2_cc-pvtz/pes_ooCIo1_1.dat new file mode 100644 index 0000000..cd49081 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1_1.dat @@ -0,0 +1,39 @@ +2.0 -29.19660790 +2.1 -29.20155040 +2.2 -29.20028054 +2.3 -29.20421255 +2.4 -29.20004066 +2.5 -29.19856293 +2.6 -29.19668991 +2.7 -29.19465239 +2.8 -29.19264048 +2.9 -29.19072878 +3.1 -29.18746442 +3.2 -29.18614285 +3.3 -29.18401100 +3.4 -29.18327513 +3.5 -29.18265473 +3.6 -29.18212905 +3.7 -29.18166499 +3.8 -29.18127028 +3.9 -29.18092442 +4.0 -29.18061461 +4.1 -29.18033733 +4.2 -29.18008569 +4.3 -29.23366186 +4.4 -29.23382550 +4.5 -29.17944875 +4.6 -29.17926680 +4.7 -29.17909715 +4.8 -29.17893836 +4.9 -29.17878934 +5.0 -29.17864913 +5.1 -29.17851711 +5.2 -29.17839254 +5.3 -29.23438561 +5.4 -29.17816356 +5.5 -29.19707285 +5.6 -29.23440790 +5.7 -29.23440925 +5.8 -29.23440867 + diff --git a/Be2_cc-pvtz/pes_ooCIo1_2.dat b/Be2_cc-pvtz/pes_ooCIo1_2.dat new file mode 100644 index 0000000..b51d7c9 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1_2.dat @@ -0,0 +1,12 @@ +2.0 -29.19660797 +2.1 -29.20155061 +2.2 -29.20382359 +2.3 -29.20421263 +2.4 -29.20335336 +2.5 -29.21413584 +2.6 -29.19669224 +2.7 -29.19466171 +2.8 -29.19266289 +2.9 -29.19074917 +3.0 -29.18894618 +3.1 -29.18748574 diff --git a/Be2_cc-pvtz/pes_ooCIo1_3.dat b/Be2_cc-pvtz/pes_ooCIo1_3.dat new file mode 100644 index 0000000..04c5cd2 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1_3.dat @@ -0,0 +1,39 @@ +2.0 -29.19660776 +2.1 -29.20155053 +2.2 -29.20382349 +2.3 -29.20077354 +2.4 -29.20004069 +2.5 -29.21413563 +2.6 -29.19669161 +2.7 -29.19466972 +2.8 -29.19262007 +2.9 -29.18869892 +3.0 -29.18725019 +3.1 -29.18600914 +3.2 -29.18495003 +3.3 -29.18404156 +3.4 -29.18329902 +3.5 -29.18265887 +3.6 -29.18214241 +3.7 -29.18168245 +3.8 -29.18128469 +3.9 -29.18093453 +4.0 -29.18062147 +4.1 -29.23322045 +4.2 -29.23346231 +4.3 -29.17985866 +4.4 -29.17964654 +4.5 -29.23395873 +4.6 -29.17926773 +4.7 -29.17909773 +4.8 -29.17893895 +4.9 -29.17878971 +5.0 -29.17864927 +5.1 -29.17851708 +5.2 -29.17839235 +5.3 -29.23438561 +5.4 -29.17816356 +5.5 -29.19707285 +5.6 -29.23440790 +5.7 -29.23440925 +5.8 -29.23440867 diff --git a/Be2_cc-pvtz/pes_ooCIo2.5.dat b/Be2_cc-pvtz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..d99b8ea --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo2.5.dat @@ -0,0 +1,23 @@ +2.0 -29.24289133 +2.1 -29.24807702 +2.2 -29.25079912 +2.3 -29.25181273 +2.4 -29.25177057 +2.5 -29.25105022 +2.6 -29.25005916 +2.7 -29.24908878 +2.8 -29.24826022 +2.9 -29.24746462 +3.0 -29.24678365 +3.1 -29.24659451 +3.2 -29.24580237 +3.3 -29.24544938 +3.4 -29.24516444 +3.5 -29.24496826 +3.6 -29.24474445 +3.7 -29.24463985 +3.8 -29.24446158 +3.9 -29.24440518 +4.0 -29.24426798 +4.1 -29.24419768 +4.2 -29.24413953 diff --git a/Be2_cc-pvtz/pes_ooCIo2.dat b/Be2_cc-pvtz/pes_ooCIo2.dat new file mode 100644 index 0000000..d5b3bf4 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo2.dat @@ -0,0 +1,49 @@ +2.0 -29.23796072 +2.1 -29.24345502 +2.2 -29.24648246 +2.3 -29.24781882 +2.4 -29.24808916 +2.5 -29.24775475 +2.6 -29.24715211 +2.7 -29.24648594 +2.8 -29.24585834 +2.9 -29.24531875 +3.0 -29.24487596 +3.1 -29.24453535 +3.2 -29.24426475 +3.3 -29.24405482 +3.4 -29.24389284 +3.5 -29.24376842 +3.6 -29.24366858 +3.7 -29.24363399 +3.8 -29.24358702 +3.9 -29.24355294 +4.0 -29.24348523 +4.1 -29.24347142 +4.2 -29.24344267 +4.3 -29.24341257 +4.4 -29.24338178 +4.5 -29.24335162 +4.6 -29.24332012 +4.7 -29.24328798 +4.8 -29.24325540 +4.9 -29.24322240 +5.0 -29.24318952 +5.1 -29.24315683 +5.2 -29.24312462 +5.3 -29.24309314 +5.4 -29.24306253 +5.5 -29.24303323 +5.6 -29.24300484 +5.7 -29.24297751 +5.8 -29.24295166 +5.9 -29.24292717 +6.0 -29.24290404 +6.5 -29.24280845 +7.0 -29.24274318 +7.5 -29.24270172 +8.0 -29.24267632 +8.5 -29.24266016 +9.0 -29.24264862 +9.5 -29.24264021 +10.0 -29.24263341 diff --git a/Be2_cc-pvtz/pes_ooCIo3.dat b/Be2_cc-pvtz/pes_ooCIo3.dat new file mode 100644 index 0000000..d3ab27f --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo3.dat @@ -0,0 +1,11 @@ +2.0 -29.24586062 +2.1 -29.25091482 +2.2 -29.25353836 +2.3 -29.25448292 +2.4 -29.25437311 +2.5 -29.25345194 +2.6 -29.25279976 +2.7 -29.25196533 +2.8 -29.25105208 +2.9 -29.25017827 +3.0 -29.24960896 diff --git a/F2_cc-pvdz/pes_CISD.dat b/F2_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..aa619c8 --- /dev/null +++ b/F2_cc-pvdz/pes_CISD.dat @@ -0,0 +1,47 @@ +0.95 -198.66115047 +1.0 -198.78805030 +1.05 -198.87914644 +1.1 -198.94395796 +1.15 -198.98940511 +1.2 -199.02052234 +1.25 -199.04098507 +1.3 -199.05349972 +1.35 -199.06008529 +1.4 -199.06226556 +1.45 -199.06120003 +1.5 -199.05777563 +1.55 -199.05267176 +1.6 -199.04641030 +1.65 -199.03939392 +1.7 -199.03193350 +1.8 -199.01658434 +1.9 -199.00167756 +2.0 -198.98794304 +2.1 -198.97573998 +2.2 -198.96519272 +2.3 -198.95626843 +2.4 -198.94883987 +2.5 -198.94272251 +2.6 -198.93771656 +2.7 -198.93362663 +2.8 -198.93028288 +2.9 -198.92754283 +3.0 -198.92529364 +3.1 -198.92344446 +3.2 -198.92192436 +3.3 -198.92067518 +3.4 -198.91965074 +3.5 -198.91881209 +4.0 -198.91640095 +4.5 -198.91537347 +5.0 -198.91475358 +5.5 -198.91428468 +6.0 -198.91390414 +6.5 -198.91358630 +7.0 -198.91331802 +7.5 -198.91308950 +8.0 -198.91289040 +8.5 -198.91271727 +9.0 -198.91256447 +9.5 -198.91242851 +10.0 -198.91230705 diff --git a/F2_cc-pvdz/pes_CISDT.dat b/F2_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..26e3d46 --- /dev/null +++ b/F2_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,47 @@ +0.95 -198.66433984 +1.0 -198.79148064 +1.05 -198.88287034 +1.1 -198.94803140 +1.15 -198.99388776 +1.2 -199.02547689 +1.25 -199.04647740 +1.3 -199.05959853 +1.35 -199.06686146 +1.4 -199.06979180 +1.45 -199.06954997 +1.5 -199.06702176 +1.55 -199.06288502 +1.6 -199.05765788 +1.65 -199.05173766 +1.7 -199.04542820 +1.8 -199.03250809 +1.9 -199.02012982 +2.0 -199.00893572 +2.1 -198.99920045 +2.2 -198.99097065 +2.3 -198.98415620 +2.4 -198.97859208 +2.5 -198.97408416 +2.6 -198.97043980 +2.7 -198.96748990 +2.8 -198.96509500 +2.9 -198.96314527 +3.0 -198.96155654 +3.1 -198.96026170 +3.2 -198.95920988 +3.3 -198.95835818 +3.4 -198.95767122 +3.5 -198.95711948 +4.0 -198.95563783 +4.5 -198.95510240 +5.0 -198.95481378 +5.5 -198.95459970 +6.0 -198.95442492 +6.5 -198.95427932 +7.0 -198.95415563 +7.5 -198.95404923 +8.0 -198.95395708 +8.5 -198.95387648 +9.0 -198.95380538 +9.5 -198.95374217 +10.0 -198.95368545 diff --git a/F2_cc-pvdz/pes_CISDTQ.dat b/F2_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..feb0f25 --- /dev/null +++ b/F2_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,47 @@ +0.95 -198.68102042 +1.0 -198.80899587 +1.05 -198.90127933 +1.1 -198.96744027 +1.15 -199.01435395 +1.2 -199.04709592 +1.25 -199.06935220 +1.3 -199.08382300 +1.35 -199.09256515 +1.4 -199.09710782 +1.45 -199.09861771 +1.5 -199.09799591 +1.55 -199.09591941 +1.6 -199.09290392 +1.65 -199.08933343 +1.7 -199.08549691 +1.8 -199.07781234 +1.9 -199.07085866 +2.0 -199.06505844 +2.1 -199.06049096 +2.2 -199.05704281 +2.3 -199.05452933 +2.4 -199.05273693 +2.5 -199.05147242 +2.6 -199.05058835 +2.7 -199.04995593 +2.8 -199.04950913 +2.9 -199.04918845 +3.0 -199.04895971 +3.1 -199.04879815 +3.2 -199.04868316 +3.3 -199.04860742 +3.4 -199.04855869 +3.5 -199.04852949 +4.0 -199.04850951 +4.5 -199.04853051 +5.0 -199.04854440 +5.5 -199.04855217 +6.0 -199.04855559 +6.5 -199.04855694 +7.0 -199.04855728 +7.5 -199.04855855 +8.0 -199.04855626 +8.5 -199.04855635 +9.0 -199.04855543 +9.5 -199.04855491 +10.0 -199.04855405 diff --git a/F2_cc-pvdz/pes_ooCISD.dat b/F2_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..36c9f34 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,47 @@ +0.95 -198.66132962 +1.0 -198.78819822 +1.05 -198.87926535 +1.1 -198.94405113 +1.15 -198.98947728 +1.2 -199.02057895 +1.25 -199.04103237 +1.3 -199.05354464 +1.35 -199.06013521 +1.4 -199.06232866 +1.45 -199.06128531 +1.5 -199.05789214 +1.55 -199.05282938 +1.6 -199.04661920 +1.65 -199.03966447 +1.7 -199.03227615 +1.8 -199.01709909 +1.9 -199.00239393 +2.0 -198.98887789 +2.1 -198.97689443 +2.2 -198.96654933 +2.3 -198.95779674 +2.4 -198.95049872 +2.5 -198.94446946 +2.6 -198.93951030 +2.7 -198.93543466 +2.8 -198.93208119 +2.9 -198.92931699 +3.0 -198.92703632 +3.1 -198.92515401 +3.2 -198.92360305 +3.3 -198.92232776 +3.4 -198.92128175 +3.5 -198.92042115 +4.0 -198.91796482 +4.5 -198.91694787 +5.0 -198.91635446 +5.5 -198.91591792 +6.0 -198.91555875 +6.5 -198.91525941 +7.0 -198.91500298 +7.5 -198.91478364 +8.0 -198.91459383 +8.5 -198.91442801 +9.0 -198.91428197 +9.5 -198.91415229 +10.0 -198.91403634 diff --git a/F2_cc-pvdz/pes_ooCISD_1.dat b/F2_cc-pvdz/pes_ooCISD_1.dat new file mode 100644 index 0000000..474fb9d --- /dev/null +++ b/F2_cc-pvdz/pes_ooCISD_1.dat @@ -0,0 +1,33 @@ +0.95 -198.66148536 +1.0 -198.78838506 +1.05 -198.87948190 +1.1 -198.94429494 +1.15 -198.98974484 +1.2 -199.02086687 +1.25 -199.04133726 +1.3 -199.05386366 +1.35 -199.06046577 +1.4 -199.06266845 +1.45 -199.06163248 +1.5 -199.05824521 +1.55 -199.05318677 +1.6 -199.04697991 +1.65 -199.04002752 +1.7 -199.03264057 +1.8 -199.01746457 +1.9 -199.00275828 +2.0 -198.98923995 +2.1 -198.97725330 +2.2 -198.96690427 +2.3 -198.95814763 +2.4 -198.95084547 +2.5 -198.94481202 +2.6 -198.93984889 +2.7 -198.93576963 +2.8 -198.93241288 +2.9 -198.92964573 +3.0 -198.92736200 +3.1 -198.92547776 +3.2 -198.92392465 +3.3 -198.92264750 +3.4 -198.92160008 diff --git a/F2_cc-pvdz/pes_ooCIo1.5.dat b/F2_cc-pvdz/pes_ooCIo1.5.dat new file mode 100644 index 0000000..82b99e1 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo1.5.dat @@ -0,0 +1,47 @@ +0.95 -198.52031836 +1.0 -198.64692402 +1.05 -198.73770064 +1.1 -198.80223393 +1.15 -198.84742360 +1.2 -198.87705610 +1.25 -198.89688855 +1.3 -198.91133360 +1.35 -198.91789285 +1.4 -198.92118460 +1.45 -198.92162056 +1.5 -198.91976972 +1.55 -198.91662566 +1.6 -198.91252377 +1.65 -198.90785617 +1.7 -198.90292054 +1.8 -198.89283889 +1.9 -198.88316437 +2.0 -198.87424858 +2.1 -198.86619145 +2.2 -198.85975894 +2.3 -198.85415884 +2.4 -198.84973992 +2.5 -198.84604479 +2.6 -198.84327581 +2.7 -198.84087829 +2.8 -198.83876117 +2.9 -198.83718385 +3.0 -198.83613797 +3.1 -198.83493272 +3.2 -198.83415346 +3.3 -198.83341915 +3.4 -198.83288744 +3.5 -198.83243570 +4.0 -198.83141595 +4.5 -198.83100781 +5.0 -198.83076060 +5.5 -198.83039758 +6.0 -198.83044125 +6.5 -198.83014451 +7.0 -198.83004427 +7.5 -198.82995083 +8.0 -198.82986125 +8.5 -198.82980806 +9.0 -198.82974869 +9.5 -198.82969438 +10.0 -198.82964545 diff --git a/F2_cc-pvdz/pes_ooCIo1.dat b/F2_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..2a4fc35 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,47 @@ +0.95 -198.47360249 +1.0 -198.59991614 +1.05 -198.68976232 +1.1 -198.75332840 +1.15 -198.79736469 +1.2 -198.82760533 +1.25 -198.84768878 +1.3 -198.86018682 +1.35 -198.86702648 +1.4 -198.86986519 +1.45 -198.86980855 +1.5 -198.86773614 +1.55 -198.86426126 +1.6 -198.85989176 +1.65 -198.85506461 +1.7 -198.85006658 +1.8 -198.84041620 +1.9 -198.83199492 +2.0 -198.82487545 +2.1 -198.81878181 +2.2 -198.81374645 +2.3 -198.80950700 +2.4 -198.80635807 +2.5 -198.80389036 +2.6 -198.80195185 +2.7 -198.80041752 +2.8 -198.79919657 +2.9 -198.79821963 +3.0 -198.79743509 +3.1 -198.79680414 +3.2 -198.79629901 +3.3 -198.79589631 +3.4 -198.79554839 +3.5 -198.79533062 +4.0 -198.79473901 +4.5 -198.79453822 +5.0 -198.79442564 +5.5 -198.79434292 +6.0 -198.79427879 +6.5 -198.79422733 +7.0 -198.79418338 +7.5 -198.79414528 +8.0 -198.79410824 +8.5 -198.79408238 +9.0 -198.79405624 +9.5 -198.79403037 +10.0 -198.79401191 diff --git a/F2_cc-pvdz/pes_ooCIo1_1.dat b/F2_cc-pvdz/pes_ooCIo1_1.dat new file mode 100644 index 0000000..51d7ba1 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo1_1.dat @@ -0,0 +1,47 @@ +0.95 -198.47407615 +1.0 -198.59930278 +1.05 -198.68904066 +1.1 -198.75288746 +1.15 -198.79707513 +1.2 -198.82758501 +1.25 -198.84777098 +1.3 -198.86018241 +1.35 -198.86706484 +1.4 -198.86993405 +1.45 -198.86989297 +1.5 -198.86785476 +1.55 -198.86435351 +1.6 -198.86001308 +1.65 -198.85499022 +1.7 -198.84917674 +1.8 -198.84043877 +1.9 -198.83199704 +2.0 -198.82503241 +2.1 -198.81895888 +2.2 -198.80583675 +2.3 -198.80985787 +2.4 -198.80663546 +2.5 -198.80409782 +2.6 -198.80210011 +2.7 -198.80052048 +2.8 -198.79925951 +2.9 -198.79828161 +3.0 -198.79747819 +3.1 -198.79682978 +3.2 -198.79630890 +3.3 -198.79589204 +3.4 -198.79556083 +3.5 -198.79529957 +4.0 -198.79466412 +4.5 -198.79464994 +5.0 -198.79454083 +5.5 -198.79445449 +6.0 -198.79418147 +6.5 -198.79432801 +7.0 -198.79428000 +7.5 -198.79423904 +8.0 -198.79420367 +8.5 -198.79417271 +9.0 -198.79414546 +9.5 -198.79390516 + diff --git a/F2_cc-pvdz/pes_ooCIo2.5_1.dat b/F2_cc-pvdz/pes_ooCIo2.5_1.dat new file mode 100644 index 0000000..5123061 --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo2.5_1.dat @@ -0,0 +1,10 @@ +0.95 -198.66684067 +1.0 -198.79251213 +1.05 -198.87723091 +1.1 -198.94284955 +1.15 -198.99751854 +1.2 -199.02945917 +1.25 -199.05233009 +1.3 -199.06640451 +1.35 -199.07462221 +1.4 -199.07877608 diff --git a/F2_cc-pvdz/pes_ooCIo2.dat b/F2_cc-pvdz/pes_ooCIo2.dat new file mode 100644 index 0000000..444909a --- /dev/null +++ b/F2_cc-pvdz/pes_ooCIo2.dat @@ -0,0 +1,47 @@ +0.95 -198.66441456 +1.0 -198.79177529 +1.05 -198.88319254 +1.1 -198.94839428 +1.15 -198.99429645 +1.2 -199.02593915 +1.25 -199.04701610 +1.3 -199.06018494 +1.35 -199.06754155 +1.4 -199.07058667 +1.45 -199.07043842 +1.5 -199.06800655 +1.55 -199.06399854 +1.6 -199.05890398 +1.65 -199.05314220 +1.7 -199.04700727 +1.8 -199.03455433 +1.9 -199.02246935 +2.0 -199.01174388 +2.1 -199.00251945 +2.2 -198.99482863 +2.3 -198.98864459 +2.4 -198.98411317 +2.5 -198.98018569 +2.6 -198.97708228 +2.7 -198.97477758 +2.8 -198.97279781 +2.9 -198.97119599 +3.0 -198.96992077 +3.1 -198.96912364 +3.2 -198.96830474 +3.3 -198.96755051 +3.4 -198.96695734 +3.5 -198.96656958 +4.0 -198.96549441 +4.5 -198.96512287 +5.0 -198.96490836 +5.5 -198.96475185 +6.0 -198.96462789 +6.5 -198.96452521 +7.0 -198.96443887 +7.5 -198.96436460 +8.0 -198.96429965 +8.5 -198.96424227 +9.0 -198.96419190 +9.5 -198.96414788 +10.0 -198.96410728 diff --git a/F2_cc-pvdz/pes_rhf.dat b/F2_cc-pvdz/pes_rhf.dat index 8f52ddb..6bc9085 100644 --- a/F2_cc-pvdz/pes_rhf.dat +++ b/F2_cc-pvdz/pes_rhf.dat @@ -45,4 +45,3 @@ 9.0 -198.321019346 9.5 -198.319451014 10.0 -198.318041433 - diff --git a/F2_cc-pvtz/pes_CISD.dat b/F2_cc-pvtz/pes_CISD.dat new file mode 100644 index 0000000..bb6038c --- /dev/null +++ b/F2_cc-pvtz/pes_CISD.dat @@ -0,0 +1,47 @@ +0.95 -198.85922433 +1.0 -198.98298225 +1.05 -199.07200381 +1.1 -199.13521764 +1.15 -199.17915722 +1.2 -199.20863392 +1.25 -199.22722673 +1.3 -199.23763314 +1.35 -199.24191222 +1.4 -199.24165264 +1.45 -199.23808611 +1.5 -199.23216828 +1.55 -199.22463692 +1.6 -199.21606046 +1.65 -199.20687330 +1.7 -199.19740641 +1.8 -199.17856983 +1.9 -199.16084209 +2.0 -199.14483490 +2.1 -199.13075352 +2.2 -199.11857191 +2.3 -199.10815971 +2.4 -199.09933152 +2.5 -199.09189536 +2.6 -199.08566033 +2.7 -199.08045378 +2.8 -199.07612098 +2.9 -199.07252268 +3.0 -199.06953615 +3.1 -199.06705615 +3.2 -199.06499321 +3.3 -199.06326797 +3.4 -199.06181948 +3.5 -199.06059615 +4.0 -199.05666577 +4.5 -199.05466935 +5.0 -199.05347349 +5.5 -199.05262104 +6.0 -199.05194745 +6.5 -199.05139171 +7.0 -199.05092245 +7.5 -199.05052199 +8.0 -199.05017643 +8.5 -199.04987411 +9.0 -199.04960843 +9.5 -199.04937144 +10.0 -199.04916002 diff --git a/F2_cc-pvtz/pes_CISDT.dat b/F2_cc-pvtz/pes_CISDT.dat new file mode 100644 index 0000000..c309591 --- /dev/null +++ b/F2_cc-pvtz/pes_CISDT.dat @@ -0,0 +1,47 @@ +0.95 -198.86783596 +1.0 -198.99201272 +1.05 -199.08150492 +1.1 -199.14523484 +1.15 -199.18974237 +1.2 -199.21982615 +1.25 -199.23907173 +1.3 -199.25017532 +1.35 -199.25519518 +1.4 -199.25572527 +1.45 -199.25299885 +1.5 -199.24797427 +1.55 -199.24139206 +1.6 -199.23381778 +1.65 -199.22568567 +1.7 -199.21732714 +1.8 -199.20083079 +1.9 -199.18556061 +2.0 -199.17205055 +2.1 -199.16042386 +2.2 -199.15058798 +2.3 -199.14235491 +2.4 -199.13550934 +2.5 -199.12984032 +2.6 -199.12515560 +2.7 -199.12129022 +2.8 -199.11810395 +2.9 -199.11547571 +3.0 -199.11330865 +3.1 -199.11151821 +3.2 -199.11003383 +3.3 -199.10880063 +3.4 -199.10777288 +3.5 -199.10691229 +4.0 -199.10424894 +4.5 -199.10302957 +5.0 -199.10237449 +5.5 -199.10193611 +6.0 -199.10159577 +6.5 -199.10131531 +7.0 -199.10107947 +7.5 -199.10087773 +8.0 -199.10070345 +8.5 -199.10055111 +9.0 -199.10041706 +9.5 -199.10029813 +10.0 -199.10019195 diff --git a/F2_cc-pvtz/pes_CISDTQ.dat b/F2_cc-pvtz/pes_CISDTQ.dat new file mode 100644 index 0000000..324e533 --- /dev/null +++ b/F2_cc-pvtz/pes_CISDTQ.dat @@ -0,0 +1,47 @@ +0.95 -198.89275642 +1.0 -199.01800749 +1.05 -199.10888569 +1.1 -199.17374378 +1.15 -199.21981354 +1.2 -199.25057841 +1.25 -199.27153173 +1.3 -199.28471197 +1.35 -199.29155660 +1.4 -199.29399360 +1.45 -199.29378729 +1.5 -199.29128917 +1.55 -199.28762136 +1.6 -199.28231925 +1.65 -199.27683927 +1.7 -199.27170721 +1.8 -199.26152751 +1.9 -199.25321452 +2.0 -199.24675978 +2.1 -199.24173273 +2.2 -199.23782534 +2.3 -199.23500984 +2.4 -199.23337617 +2.5 -199.23190313 +2.6 -199.23086522 +2.7 -199.23030463 +2.8 -199.22966382 +2.9 -199.22942658 +3.0 -199.22916507 +3.1 -199.22895996 +3.2 -199.22875670 +3.3 -199.22877613 +3.4 -199.22872250 +3.5 -199.22869949 +4.0 -199.22850192 +4.5 -199.22843071 +5.0 -199.22844756 +5.5 -199.22839822 +6.0 -199.22849531 +6.5 -199.22844849 +7.0 -199.22857918 +7.5 -199.22849827 +8.0 -199.22844187 +8.5 -199.22853101 +9.0 -199.22850655 +9.5 -199.22851114 +10.0 -199.22852799 diff --git a/H2O_cc-pvdz/pes_CISD.dat b/H2O_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..5adf908 --- /dev/null +++ b/H2O_cc-pvdz/pes_CISD.dat @@ -0,0 +1,48 @@ +0.6 -75.53728195 +0.65 -75.79077098 +0.7 -75.96362630 +0.75 -76.07904893 +0.8 -76.15333124 +0.85 -76.19804657 +0.9 -76.22150659 +0.9572 -76.22995442 +1.0 -76.22718200 +1.05 -76.21706738 +1.1 -76.20179265 +1.2 -76.16229378 +1.3 -76.11772930 +1.4 -76.07284875 +1.5 -76.03008272 +1.6 -75.99057234 +1.7 -75.95472911 +1.8 -75.92257506 +1.9 -75.89394806 +2.0 -75.86861191 +2.1 -75.84074761 +2.2 -75.81324251 +2.3 -75.79577069 +2.4 -75.78429032 +2.5 -75.77699048 +2.6 -75.77282427 +2.7 -75.77102163 +2.8 -75.77084203 +2.9 -75.77157089 +3.0 -75.77265684 +3.1 -75.77377495 +3.2 -75.77477290 +3.3 -75.77559761 +3.4 -75.77624767 +3.5 -75.77674333 +3.6 -75.77710978 +3.7 -75.77737757 +3.8 -75.77756675 +3.9 -75.77769999 +4.0 -75.77779088 +4.5 -75.77793055 +5.0 -75.77791960 +5.5 -75.77789346 +6.0 -75.77787105 +6.5 -75.77785217 +7.0 -75.77783604 +7.5 -75.73655088 +8.0 -75.73646546 diff --git a/H2O_cc-pvdz/pes_CISDT.dat b/H2O_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..75bf638 --- /dev/null +++ b/H2O_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,46 @@ +0.6 -75.53922526 +0.65 -75.79281222 +0.7 -75.96577559 +0.75 -76.08131776 +0.8 -76.15573290 +0.85 -76.20059698 +0.9 -76.22422472 +0.9572 -76.23289271 +1.0 -76.23030876 +1.05 -76.22044472 +1.1 -76.20545800 +1.2 -76.16666488 +1.3 -76.12299486 +1.4 -76.07919595 +1.5 -76.03767644 +1.6 -75.99954577 +1.7 -75.96518824 +1.8 -75.93461087 +1.9 -75.90765036 +2.0 -75.88409196 +2.1 -75.86987090 +2.2 -75.86874563 +2.3 -75.86501878 +2.4 -75.86036607 +2.5 -75.85591447 +2.6 -75.85209804 +2.7 -75.84900607 +2.8 -75.84658250 +2.9 -75.84472447 +3.0 -75.84332205 +3.1 -75.84227625 +3.2 -75.84150312 +3.3 -75.84093601 +3.4 -75.84052172 +3.5 -75.84022011 +3.6 -75.84000065 +3.7 -75.83984123 +3.8 -75.83972532 +3.9 -75.83964133 +4.0 -75.83958040 +4.5 -75.83945376 +5.0 -75.83943123 +5.5 -75.83942719 +6.0 -75.83942582 +6.5 -75.83942519 +7.0 -75.83942460 diff --git a/H2O_cc-pvdz/pes_CISDTQ.dat b/H2O_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..d11f6ee --- /dev/null +++ b/H2O_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,48 @@ +0.6 -75.54424630 +0.65 -75.79824153 +0.7 -75.97162605 +0.75 -76.08760697 +0.8 -76.16248514 +0.85 -76.20784388 +0.9 -76.23200527 +0.9572 -76.24134126 +1.0 -76.23930438 +1.05 -76.23013966 +1.1 -76.21592845 +1.2 -76.17897409 +1.3 -76.13764431 +1.4 -76.09683976 +1.5 -76.05911250 +1.6 -76.02568421 +1.7 -75.99699988 +1.8 -75.97305385 +1.9 -75.95357972 +2.0 -75.93815233 +2.1 -75.92623030 +2.2 -75.91817338 +2.3 -75.91313904 +2.4 -75.91004404 +2.5 -75.90817302 +2.6 -75.90705666 +2.7 -75.90639773 +2.8 -75.90601345 +2.9 -75.90579321 +3.0 -75.90566920 +3.1 -75.90560032 +3.2 -75.90556163 +3.3 -75.90553913 +3.4 -75.90552389 +3.5 -75.90551181 +3.6 -75.90550056 +3.7 -75.90548978 +3.8 -75.90547914 +3.9 -75.90546927 +4.0 -75.90545997 +4.5 -75.90542941 +5.0 -75.90541903 +5.5 -75.90541565 +6.0 -75.90541393 +6.5 -75.90541313 +7.0 -75.90541238 +7.5 -75.81675805 +8.0 -75.81675289 diff --git a/H4_cc-pvdz/pes_CISD.dat b/H4_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..e86fa4f --- /dev/null +++ b/H4_cc-pvdz/pes_CISD.dat @@ -0,0 +1,73 @@ +1.0 -1.89299765 +1.1 -2.02877902 +1.2 -2.12083593 +1.3 -2.18216872 +1.35 -2.20417171 +1.4 -2.22154160 +1.45 -2.23496327 +1.5 -2.24501470 +1.55 -2.25218527 +1.6 -2.25689437 +1.65 -2.25949899 +1.7 -2.26030795 +1.75 -2.25958475 +1.8 -2.25755793 +1.85 -2.25442511 +1.9 -2.25035629 +2.0 -2.23998435 +2.1 -2.22740873 +2.2 -2.21336115 +2.3 -2.19839874 +2.4 -2.18294505 +2.5 -2.16732367 +2.6 -2.15178107 +2.7 -2.13650387 +2.8 -2.12163365 +2.9 -2.10727372 +3.0 -2.09349961 +3.1 -2.08036163 +3.2 -2.06789090 +3.3 -2.05610218 +3.4 -2.04499802 +3.5 -2.03457145 +3.6 -2.02481113 +3.7 -2.01570400 +3.8 -2.00724278 +3.9 -1.99943109 +4.0 -1.99229604 +4.1 -1.98590559 +4.2 -1.98038633 +4.3 -1.97591213 +4.4 -1.97260712 +4.5 -1.97038484 +4.6 -1.96897011 +4.7 -1.96808424 +4.8 -1.96752424 +4.9 -1.96717792 +5.0 -1.96697389 +5.1 -1.96686618 +5.2 -1.96683346 +5.3 -1.96686168 +5.4 -1.96693636 +5.5 -1.96705158 +5.6 -1.96719939 +5.7 -1.96737676 +5.8 -1.96758080 +5.9 -1.96780388 +6.0 -1.96804514 +6.1 -1.96830498 +6.2 -1.96857337 +6.3 -1.96885291 +6.4 -1.96914061 +6.5 -1.96943113 +6.6 -1.96972414 +6.7 -1.97002159 +6.8 -1.97031230 +6.9 -1.97060311 +7.0 -1.97088883 +7.5 -1.97219078 +8.0 -1.97322104 +8.5 -1.97395394 +9.0 -1.97442663 +9.5 -1.97470928 +10.0 -1.97486305 diff --git a/H4_cc-pvdz/pes_CISDT.dat b/H4_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..36268ed --- /dev/null +++ b/H4_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,73 @@ +1.0 -1.89353489 +1.1 -2.02936797 +1.2 -2.12147956 +1.3 -2.18286808 +1.35 -2.20489890 +1.4 -2.22229643 +1.45 -2.23574540 +1.5 -2.24582391 +1.55 -2.25302115 +1.6 -2.25775665 +1.65 -2.26038748 +1.7 -2.26122235 +1.75 -2.26052489 +1.8 -2.25852383 +1.85 -2.25541658 +1.9 -2.25137348 +2.0 -2.24105328 +2.1 -2.22853037 +2.2 -2.21453692 +2.3 -2.19963070 +2.4 -2.18423575 +2.5 -2.16867607 +2.6 -2.15319835 +2.7 -2.13798984 +2.8 -2.12319204 +2.9 -2.10890900 +3.0 -2.09521646 +3.1 -2.08216535 +3.2 -2.06978786 +3.3 -2.05810065 +3.4 -2.04710971 +3.5 -2.03681675 +3.6 -2.02722717 +3.7 -2.01836870 +3.8 -2.01033019 +3.9 -2.00336057 +4.0 -1.99803728 +4.1 -1.99497730 +4.2 -1.99375794 +4.3 -1.99343671 +4.4 -1.99348175 +4.5 -1.99367405 +4.6 -1.99392197 +4.7 -1.99418427 +4.8 -1.99444085 +4.9 -1.99468276 +5.0 -1.99490577 +5.1 -1.99510827 +5.2 -1.99529069 +5.3 -1.99545410 +5.4 -1.99559983 +5.5 -1.99572949 +5.6 -1.99584464 +5.7 -1.99594694 +5.8 -1.99603786 +5.9 -1.99611857 +6.0 -1.99619038 +6.1 -1.99625448 +6.2 -1.99631154 +6.3 -1.99636258 +6.4 -1.99640832 +6.5 -1.99644928 +6.6 -1.99648608 +6.7 -1.99651935 +6.8 -1.99654914 +6.9 -1.99657615 +7.0 -1.99660053 +7.5 -1.99669133 +8.0 -1.99674555 +8.5 -1.99677699 +9.0 -1.99679454 +9.5 -1.99680390 +10.0 -1.99680886 diff --git a/H4_cc-pvdz/pes_CISDTQ.dat b/H4_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_CIo1.5.dat b/H4_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..9810335 --- /dev/null +++ b/H4_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,73 @@ +1.0 -1.86255950 +1.1 -1.99748211 +1.2 -2.08871092 +1.3 -2.14922196 +1.35 -2.17081074 +1.4 -2.18776124 +1.45 -2.20075512 +1.5 -2.21036706 +1.55 -2.21708295 +1.6 -2.22131802 +1.65 -2.22342591 +1.7 -2.22371211 +1.75 -2.22243660 +1.8 -2.21982457 +1.85 -2.21607141 +1.9 -2.21134381 +2.0 -2.19953062 +2.1 -2.18533318 +2.2 -2.16946852 +2.3 -2.15248098 +2.4 -2.13478557 +2.5 -2.11670011 +2.6 -2.09846913 +2.7 -2.08028093 +2.8 -2.06228377 +2.9 -2.04459057 +3.0 -2.02729042 +3.1 -2.01045303 +3.2 -1.99413164 +3.3 -1.97836684 +3.4 -1.96318917 +3.5 -1.94862537 +3.6 -1.93469629 +3.7 -1.92142519 +3.8 -1.90883855 +3.9 -1.89697615 +4.0 -1.88588986 +4.1 -1.87565912 +4.2 -1.86636513 +4.3 -1.85807821 +4.4 -1.85080389 +4.5 -1.84445529 +4.6 -1.83886897 +4.7 -1.83387361 +4.8 -1.82933002 +4.9 -1.82512975 +5.0 -1.82119803 +5.1 -1.81748620 +5.2 -1.81395872 +5.3 -1.81059769 +5.4 -1.80737499 +5.5 -1.80428865 +5.6 -1.80132501 +5.7 -1.79847401 +5.8 -1.79573279 +5.9 -1.79309846 +6.0 -1.79056359 +6.1 -1.78812671 +6.2 -1.78578273 +6.3 -1.78353172 +6.4 -1.78136995 +6.5 -1.77929205 +6.6 -1.77729854 +6.7 -1.77538692 +6.8 -1.77355433 +6.9 -1.77179853 +7.0 -1.77011621 +7.5 -1.76272330 +8.0 -1.75679404 +8.5 -1.75201216 +9.0 -1.74809123 +9.5 -1.74480241 +10.0 -1.74197317 diff --git a/H4_cc-pvdz/pes_CIo1.dat b/H4_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..3d071bd --- /dev/null +++ b/H4_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,73 @@ +1.0 -1.84951475 +1.1 -1.98352785 +1.2 -2.07373551 +1.3 -2.13335133 +1.35 -2.15459846 +1.4 -2.17129377 +1.45 -2.18412072 +1.5 -2.19364827 +1.55 -2.20035144 +1.6 -2.20463277 +1.65 -2.20683194 +1.7 -2.20724196 +1.75 -2.20611303 +1.8 -2.20366388 +1.85 -2.20008599 +1.9 -2.19554534 +2.0 -2.18414030 +2.1 -2.17039526 +2.2 -2.15501349 +2.3 -2.13852883 +2.4 -2.12134769 +2.5 -2.10378141 +2.6 -2.08606564 +2.7 -2.06838027 +2.8 -2.05086494 +2.9 -2.03362878 +3.0 -2.01675842 +3.1 -2.00032209 +3.2 -1.98437122 +3.3 -1.96893894 +3.4 -1.95403968 +3.5 -1.93968244 +3.6 -1.92588061 +3.7 -1.91265825 +3.8 -1.90004590 +3.9 -1.88808203 +4.0 -1.87681826 +4.1 -1.86633745 +4.2 -1.85674732 +4.3 -1.84819140 +4.4 -1.84078688 +4.5 -1.83439709 +4.6 -1.82894715 +4.7 -1.82426983 +4.8 -1.82006648 +4.9 -1.81620573 +5.0 -1.81259812 +5.1 -1.80919130 +5.2 -1.80594969 +5.3 -1.80285507 +5.4 -1.79988080 +5.5 -1.79702586 +5.6 -1.79427848 +5.7 -1.79163000 +5.8 -1.78907776 +5.9 -1.78662045 +6.0 -1.78425088 +6.1 -1.78196802 +6.2 -1.77976738 +6.3 -1.77765015 +6.4 -1.77561158 +6.5 -1.77364939 +6.6 -1.77176360 +6.7 -1.76995279 +6.8 -1.76821382 +6.9 -1.76654622 +7.0 -1.76494508 +7.5 -1.75787798 +8.0 -1.75216302 +8.5 -1.74751590 +9.0 -1.74367581 +9.5 -1.74043587 +10.0 -1.73763625 diff --git a/H4_cc-pvdz/pes_CIo2.5.dat b/H4_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..e007bc9 --- /dev/null +++ b/H4_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,73 @@ +1.0 -1.89402740 +1.1 -2.02990668 +1.2 -2.12207239 +1.3 -2.18352416 +1.35 -2.20559060 +1.4 -2.22302675 +1.45 -2.23651758 +1.5 -2.24664139 +1.55 -2.25388755 +1.6 -2.25867581 +1.65 -2.26136348 +1.7 -2.26225962 +1.75 -2.26162839 +1.8 -2.25969925 +1.85 -2.25667064 +1.9 -2.25271409 +2.0 -2.24259628 +2.1 -2.23032359 +2.2 -2.21663828 +2.3 -2.20210961 +2.4 -2.18717540 +2.5 -2.17217513 +2.6 -2.15737169 +2.7 -2.14296861 +2.8 -2.12912311 +2.9 -2.11595401 +3.0 -2.10354959 +3.1 -2.09197008 +3.2 -2.08125241 +3.3 -2.07141197 +3.4 -2.06244532 +3.5 -2.05433323 +3.6 -2.04704277 +3.7 -2.04053120 +3.8 -2.03474856 +3.9 -2.02963984 +4.0 -2.02514810 +4.1 -2.02121588 +4.2 -2.01778685 +4.3 -2.01480695 +4.4 -2.01222526 +4.5 -2.00999466 +4.6 -2.00807322 +4.7 -2.00641998 +4.8 -2.00500089 +4.9 -2.00378490 +5.0 -2.00274452 +5.1 -2.00185560 +5.2 -2.00109711 +5.3 -2.00045067 +5.4 -1.99990021 +5.5 -1.99943193 +5.6 -1.99903391 +5.7 -1.99869584 +5.8 -1.99840880 +5.9 -1.99816527 +6.0 -1.99795867 +6.1 -1.99778352 +6.2 -1.99763504 +6.3 -1.99750935 +6.4 -1.99740301 +6.5 -1.99731329 +6.6 -1.99723793 +6.7 -1.99717524 +6.8 -1.99712399 +6.9 -1.99708370 +7.0 -1.99705421 +7.5 -1.99702037 +8.0 -1.99702723 +8.5 -1.99703031 +9.0 -1.99703067 +9.5 -1.99703026 +10.0 -1.99702985 diff --git a/H4_cc-pvdz/pes_CIo2.dat b/H4_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..b126646 --- /dev/null +++ b/H4_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,73 @@ +1.0 -1.89341222 +1.1 -2.02921806 +1.2 -2.12129902 +1.3 -2.18266037 +1.35 -2.20468124 +1.4 -2.22207230 +1.45 -2.23551876 +1.5 -2.24559879 +1.55 -2.25280148 +1.6 -2.25754596 +1.65 -2.26018862 +1.7 -2.26103763 +1.75 -2.26035610 +1.8 -2.25837246 +1.85 -2.25528462 +1.9 -2.25126363 +2.0 -2.24100190 +2.1 -2.22856657 +2.2 -2.21470029 +2.3 -2.19997180 +2.4 -2.18481964 +2.5 -2.16958418 +2.6 -2.15452839 +2.7 -2.13985387 +2.8 -2.12571515 +2.9 -2.11222697 +3.0 -2.09947423 +3.1 -2.08751426 +3.2 -2.07638278 +3.3 -2.06609484 +3.4 -2.05664881 +3.5 -2.04802673 +3.6 -2.04019972 +3.7 -2.03312961 +3.8 -2.02677509 +3.9 -2.02108988 +4.0 -2.01602614 +4.1 -2.01153547 +4.2 -2.00756806 +4.3 -2.00407634 +4.4 -2.00101718 +4.5 -1.99835151 +4.6 -1.99603903 +4.7 -1.99405902 +4.8 -1.99238939 +4.9 -1.99102439 +5.0 -1.98996393 +5.1 -1.98920263 +5.2 -1.98870818 +5.3 -1.98841518 +5.4 -1.98825004 +5.5 -1.98816187 +5.6 -1.98811679 +5.7 -1.98809588 +5.8 -1.98808958 +5.9 -1.98809085 +6.0 -1.98809679 +6.1 -1.98810662 +6.2 -1.98811690 +6.3 -1.98812934 +6.4 -1.98814314 +6.5 -1.98815694 +6.6 -1.98817160 +6.7 -1.98818842 +6.8 -1.98820444 +6.9 -1.98822224 +7.0 -1.98824045 +7.5 -1.98833508 +8.0 -1.98842692 +8.5 -1.98850299 +9.0 -1.98855645 +9.5 -1.98858978 +10.0 -1.98860578 diff --git a/H4_cc-pvdz/pes_CIo3.5.dat b/H4_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..0c9962f --- /dev/null +++ b/H4_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006335 +1.2 -2.12225092 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675484 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256903 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026137 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144766 +5.3 -2.00079469 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828541 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783550 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99731896 +6.7 -1.99749714 +6.8 -1.99744911 +6.9 -1.99740171 +7.0 -1.99738197 +7.5 -1.99723291 +8.0 -1.99716714 +8.5 -1.99714107 +9.0 -1.99712745 +9.5 -1.99711897 +10.0 -1.99711649 diff --git a/H4_cc-pvdz/pes_CIo3.dat b/H4_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..52ed488 --- /dev/null +++ b/H4_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006335 +1.2 -2.12225092 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675484 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026137 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144766 +5.3 -2.00079469 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828541 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99732008 +6.7 -1.99749714 +6.8 -1.99744911 +6.9 -1.99740171 +7.0 -1.99738197 +7.5 -1.99723291 +8.0 -1.99716714 +8.5 -1.99714107 +9.0 -1.99712745 +9.5 -1.99711897 +10.0 -1.99711649 diff --git a/H4_cc-pvdz/pes_CIo4.dat b/H4_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_fci.dat b/H4_cc-pvdz/pes_fci.dat new file mode 100644 index 0000000..15de768 --- /dev/null +++ b/H4_cc-pvdz/pes_fci.dat @@ -0,0 +1,73 @@ +1.0 -1.89416406 +1.1 -2.03006332 +1.2 -2.12225090 +1.3 -2.18372568 +1.35 -2.20580385 +1.4 -2.22325188 +1.45 -2.23675483 +1.5 -2.24689119 +1.55 -2.25415055 +1.6 -2.25895296 +1.65 -2.26165601 +1.7 -2.26256902 +1.75 -2.26195628 +1.8 -2.26004722 +1.85 -2.25704006 +1.9 -2.25310597 +2.0 -2.24303439 +2.1 -2.23080806 +2.2 -2.21716895 +2.3 -2.20268609 +2.4 -2.18779608 +2.5 -2.17283680 +2.6 -2.15806971 +2.7 -2.14369739 +2.8 -2.12987642 +2.9 -2.11672522 +3.0 -2.10433183 +3.1 -2.09275639 +3.2 -2.08203592 +3.3 -2.07218609 +3.4 -2.06320395 +3.5 -2.05507098 +3.6 -2.04775524 +3.7 -2.04121517 +3.8 -2.03540184 +3.9 -2.03026136 +4.0 -2.02573774 +4.1 -2.02177422 +4.2 -2.01831523 +4.3 -2.01530714 +4.4 -2.01269952 +4.5 -2.01044552 +4.6 -2.00850205 +4.7 -2.00683018 +4.8 -2.00539489 +4.9 -2.00416498 +5.0 -2.00311285 +5.1 -2.00221416 +5.2 -2.00144765 +5.3 -2.00079468 +5.4 -2.00023911 +5.5 -1.99976688 +5.6 -1.99936588 +5.7 -1.99902562 +5.8 -1.99873710 +5.9 -1.99849257 +6.0 -1.99828540 +6.1 -1.99810994 +6.2 -1.99796134 +6.3 -1.99783549 +6.4 -1.99772890 +6.5 -1.99763859 +6.6 -1.99756205 +6.7 -1.99749714 +6.8 -1.99744206 +6.9 -1.99739529 +7.0 -1.99735552 +7.5 -1.99722213 +8.0 -1.99716834 +8.5 -1.99714166 +9.0 -1.99712801 +9.5 -1.99711922 +10.0 -1.99711666 diff --git a/H4_cc-pvdz/pes_ooCISD.dat b/H4_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..5808e08 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,73 @@ +1.0 -1.89301146 +1.1 -2.02879501 +1.2 -2.12085512 +1.3 -2.18219221 +1.35 -2.20419778 +1.4 -2.22157055 +1.45 -2.23499534 +1.5 -2.24505028 +1.55 -2.25222459 +1.6 -2.25693782 +1.65 -2.25954701 +1.7 -2.26036091 +1.75 -2.25964311 +1.8 -2.25762235 +1.85 -2.25449607 +1.9 -2.25043461 +2.0 -2.24007988 +2.1 -2.22752585 +2.2 -2.21350555 +2.3 -2.19857819 +2.4 -2.18316982 +2.5 -2.16760734 +2.6 -2.15214145 +2.7 -2.13696508 +2.8 -2.12222756 +2.9 -2.10804489 +3.0 -2.09451265 +3.1 -2.08171913 +3.2 -2.06976415 +3.3 -2.05875452 +3.4 -2.04878381 +3.5 -2.03992220 +3.6 -2.03220694 +3.7 -2.02563248 +3.8 -2.02014442 +3.9 -2.01564432 +4.0 -1.99679464 +4.1 -1.99479354 +4.2 -1.99408017 +4.3 -1.99394166 +4.4 -1.99405614 +4.5 -1.99428000 +4.6 -1.99454574 +4.7 -1.99481977 +4.8 -1.99508528 +4.9 -2.00380750 +5.0 -2.00281426 +5.1 -2.00196463 +5.2 -2.00123894 +5.3 -2.00061994 +5.4 -1.99624273 +5.5 -1.99636669 +5.6 -1.99647518 +5.7 -1.99656940 +5.8 -1.99665136 +5.9 -1.99672209 +6.0 -1.99678306 +6.1 -1.99683549 +6.2 -1.99688037 +6.3 -1.99691880 +6.4 -1.99695172 +6.5 -1.99697971 +6.6 -1.99700359 +6.7 -1.99702375 +6.8 -1.99704081 +6.9 -1.99705515 +7.0 -1.99706724 +7.5 -1.99710293 +8.0 -1.99711529 +8.5 -1.99711793 +9.0 -1.99711724 +9.5 -1.99711593 +10.0 -1.99711498 diff --git a/H4_cc-pvdz/pes_ooCIo1.5.dat b/H4_cc-pvdz/pes_ooCIo1.5.dat new file mode 100644 index 0000000..c51b73b --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo1.5.dat @@ -0,0 +1,73 @@ +1.0 -1.88736998 +1.1 -2.02338095 +1.2 -2.11566810 +1.3 -2.17722226 +1.35 -2.19933456 +1.4 -2.21680616 +1.45 -2.23033469 +1.5 -2.24048571 +1.55 -2.24775350 +1.6 -2.25255592 +1.65 -2.25525313 +1.7 -2.25614771 +1.75 -2.25550963 +1.8 -2.25356491 +1.85 -2.25050678 +1.9 -2.24651282 +2.0 -2.23628110 +2.1 -2.22382096 +2.2 -2.20990165 +2.3 -2.19505240 +2.4 -2.17967636 +2.5 -2.16417806 +2.6 -2.14872203 +2.7 -2.13352592 +2.8 -2.11874255 +2.9 -2.10444980 +3.0 -2.09073202 +3.1 -2.07765246 +3.2 -2.06522945 +3.3 -2.05349116 +3.4 -2.05580758 +3.5 -2.02461105 +3.6 -2.01851521 +3.7 -2.01478096 +3.8 -2.01174655 +3.9 -2.00925964 +4.0 -2.00721487 +4.1 -2.00552445 +4.2 -2.00412745 +4.3 -2.00296740 +4.4 -2.00200376 +4.5 -2.00119518 +4.6 -2.00053481 +4.7 -1.99997880 +4.8 -1.99951498 +4.9 -1.99911555 +5.0 -1.99879495 +5.1 -1.99852627 +5.2 -1.99830229 +5.3 -1.99811465 +5.4 -1.99795756 +5.5 -1.99782613 +5.6 -1.99771615 +5.7 -1.99762408 +5.8 -1.99754696 +5.9 -1.99748235 +6.0 -1.99742816 +6.1 -1.99738268 +6.2 -1.99734445 +6.3 -1.99731228 +6.4 -1.99728514 +6.5 -1.99726222 +6.6 -1.99724280 +6.7 -1.99722631 +6.8 -1.99721227 +6.9 -1.99720027 +7.0 -1.99718998 +7.5 -1.99715586 +8.0 -1.99713780 +8.5 -1.99712724 +9.0 -1.99712087 +9.5 -1.99711719 +10.0 -1.99711523 diff --git a/H4_cc-pvdz/pes_ooCIo1.dat b/H4_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..d5ddacf --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,73 @@ +1.0 -1.86598887 +1.1 -2.00102572 +1.2 -2.09324489 +1.3 -2.15435967 +1.35 -2.17627237 +1.4 -2.19356212 +1.45 -2.22142089 +1.5 -2.23165052 +1.55 -2.23900295 +1.6 -2.24389732 +1.65 -2.24668996 +1.7 -2.24768886 +1.75 -2.24715679 +1.8 -2.24532234 +1.85 -2.24238196 +1.9 -2.23850560 +2.0 -2.22851663 +2.1 -2.21631897 +2.2 -2.20264165 +2.3 -2.18803983 +2.4 -2.17293517 +2.5 -2.15765031 +2.6 -2.14243290 +2.7 -2.12747730 +2.8 -2.11606285 +2.9 -2.07599295 +3.0 -2.06080261 +3.1 -2.05288550 +3.2 -2.04095729 +3.3 -2.03333206 +3.4 -2.02704561 +3.5 -2.02189151 +3.6 -2.01766639 +3.7 -2.01569009 +3.8 -2.01133100 +3.9 -2.00896292 +4.0 -2.00699954 +4.1 -2.00536837 +4.2 -2.00401160 +4.3 -2.00288166 +4.4 -2.00194007 +4.5 -2.00115472 +4.6 -2.00049924 +4.7 -1.99995194 +4.8 -1.99949457 +4.9 -1.99911220 +5.0 -1.99879243 +5.1 -1.99852490 +5.2 -1.99830103 +5.3 -1.99811367 +5.4 -1.99795689 +5.5 -1.99782565 +5.6 -1.99771578 +5.7 -1.99762379 +5.8 -1.99754674 +5.9 -1.99748218 +6.0 -1.99742803 +6.1 -1.99738258 +6.2 -1.99734437 +6.3 -1.99731221 +6.4 -1.99728510 +6.5 -1.99726218 +6.6 -1.99724277 +6.7 -1.99722629 +6.8 -1.99721225 +6.9 -1.99720026 +7.0 -1.99718997 +7.5 -1.99715586 +8.0 -1.99713780 +8.5 -1.99712724 +9.0 -1.99712087 +9.5 -1.99711719 +10.0 -1.99711523 diff --git a/H4_cc-pvdz/pes_ooCIo2.dat b/H4_cc-pvdz/pes_ooCIo2.dat new file mode 100644 index 0000000..64c1071 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo2.dat @@ -0,0 +1,73 @@ +1.0 -1.89372317 +1.1 -2.02954169 +1.2 -2.12172713 +1.3 -2.18316956 +1.35 -2.20523232 +1.4 -2.22266342 +1.45 -2.23615153 +1.5 -2.24627294 +1.55 -2.25351729 +1.6 -2.25830473 +1.65 -2.26099266 +1.7 -2.26189042 +1.75 -2.26126308 +1.8 -2.25933999 +1.85 -2.25631930 +1.9 -2.25237228 +2.0 -2.24227512 +2.1 -2.23002815 +2.2 -2.21637135 +2.3 -2.20187366 +2.4 -2.18697261 +2.5 -2.17200673 +2.6 -2.15723784 +2.7 -2.14286885 +2.8 -2.12905681 +2.9 -2.11592040 +3.0 -2.10354768 +3.1 -2.09199863 +3.2 -2.08130972 +3.3 -2.07149588 +3.4 -2.06255353 +3.5 -2.05446299 +3.6 -2.04719132 +3.7 -2.04069599 +3.8 -2.03492715 +3.9 -2.02983012 +4.0 -2.02534798 +4.1 -2.02142345 +4.2 -2.01800003 +4.3 -2.01502187 +4.4 -2.01244488 +4.5 -2.01021543 +4.6 -2.00830280 +4.7 -2.00665704 +4.8 -2.00524479 +4.9 -2.00403506 +5.0 -2.00300069 +5.1 -2.00211685 +5.2 -2.00136394 +5.3 -2.00072236 +5.4 -2.00017657 +5.5 -1.99971304 +5.6 -1.99931910 +5.7 -1.99898544 +5.8 -1.99870241 +5.9 -1.99846262 +6.0 -1.99825947 +6.1 -1.99808766 +6.2 -1.99794206 +6.3 -1.99781887 +6.4 -1.99771443 +6.5 -1.99762582 +6.6 -1.99755092 +6.7 -1.99748435 +6.8 -1.99743338 +6.9 -1.99738639 +7.0 -1.99734906 +7.5 -1.99722350 +8.0 -1.99711551 +8.5 -1.99711785 +9.0 -1.99711693 +9.5 -1.99711536 +10.0 -1.99711462 diff --git a/H4_cc-pvdz/pes_rhf.dat b/H4_cc-pvdz/pes_rhf.dat new file mode 100644 index 0000000..c61ac61 --- /dev/null +++ b/H4_cc-pvdz/pes_rhf.dat @@ -0,0 +1,73 @@ +1.0 -1.82127908114 +1.1 -1.95559760235 +1.2 -2.04617091811 +1.3 -2.10604222665 +1.35 -2.12732961067 +1.4 -2.14399500159 +1.45 -2.15672054392 +1.5 -2.16608006562 +1.55 -2.17255904488 +1.6 -2.17657022434 +1.65 -2.17846591800 +1.7 -2.17854783580 +1.75 -2.17707504074 +1.8 -2.17427048011 +1.85 -2.17032640257 +1.9 -2.16540888396 +2.0 -2.15320916233 +2.1 -2.13860669107 +2.2 -2.12230731340 +2.3 -2.10484604128 +2.4 -2.08663009361 +2.5 -2.06797080107 +2.6 -2.04910732897 +2.7 -2.03022420673 +2.8 -2.01146413735 +2.9 -1.99293728821 +3.0 -1.97472806720 +3.1 -1.95690018046 +3.2 -1.93950054910 +3.3 -1.92256246285 +3.4 -1.90610819702 +3.5 -1.89015121972 +3.6 -1.87469805902 +3.7 -1.85974987058 +3.8 -1.84530373419 +3.9 -1.83135370457 +4.0 -1.81789164340 +4.1 -1.80490786172 +4.2 -1.79239160327 +4.3 -1.78033139885 +4.4 -1.76871532011 +4.5 -1.75753115793 +4.6 -1.74676654707 +4.7 -1.73640905446 +4.8 -1.72644624464 +4.9 -1.71686573183 +5.0 -1.70765522491 +5.1 -1.69880256844 +5.2 -1.69029578099 +5.3 -1.68212309053 +5.4 -1.67427296604 +5.5 -1.66673414394 +5.6 -1.65949564860 +5.7 -1.65254680633 +5.8 -1.64587725275 +5.9 -1.63947693403 +6.0 -1.63333610292 +6.1 -1.62744531038 +6.2 -1.62179539433 +6.3 -1.61637746636 +6.4 -1.61118289772 +6.5 -1.60620330534 +6.6 -1.60143053859 +6.7 -1.59685666742 +6.8 -1.59247397198 +6.9 -1.58827493415 +7.0 -1.58425223071 +7.5 -1.56654054782 +8.0 -1.55224563632 +8.5 -1.54066059103 +9.0 -1.53119482282 +9.5 -1.52336961238 +10.0 -1.51680698159 diff --git a/H8_cc-pvdz/pes_CISD.dat b/H8_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..b997287 --- /dev/null +++ b/H8_cc-pvdz/pes_CISD.dat @@ -0,0 +1,73 @@ +1.0 -3.44109708 +1.1 -3.80235101 +1.2 -4.05149363 +1.3 -4.22192655 +1.4 -4.33604434 +1.5 -4.40942629 +1.6 -4.45299456 +1.7 -4.47459026 +1.75 -4.47902317 +1.8 -4.48001201 +1.85 -4.47805482 +1.9 -4.47358085 +1.95 -4.46696238 +2.0 -4.45851991 +2.05 -4.44853370 +2.1 -4.43724431 +2.15 -4.42486362 +2.2 -4.41157348 +2.25 -4.39753439 +2.3 -4.38288551 +2.4 -4.35222832 +2.5 -4.32040362 +2.6 -4.28802376 +2.7 -4.25555938 +2.8 -4.22336962 +2.9 -4.19172770 +3.0 -4.16083707 +3.1 -4.13084623 +3.2 -4.10185754 +3.3 -4.07393611 +3.4 -4.04711671 +3.5 -4.02141108 +3.6 -3.99681140 +3.7 -3.97329826 +3.8 -3.95084192 +3.9 -3.92940666 +4.0 -3.90895299 +4.1 -3.88944211 +4.2 -3.87083208 +4.3 -3.85308316 +4.4 -3.83615757 +4.5 -3.82001759 +4.6 -3.80462756 +4.7 -3.78995385 +4.8 -3.77596506 +4.9 -3.76262934 +5.0 -3.74991808 +5.1 -3.73780387 +5.2 -3.72625816 +5.3 -3.71525754 +5.4 -3.70477544 +5.5 -3.69478949 +5.6 -3.68527652 +5.7 -3.67621517 +5.8 -3.66758508 +5.9 -3.65936635 +6.0 -3.65153950 +6.1 -3.64408623 +6.2 -3.63699071 +6.3 -3.63023417 +6.4 -3.62380305 +6.5 -3.61767967 +6.6 -3.61185077 +6.7 -3.60630188 +6.8 -3.60101907 +6.9 -3.59598989 +7.0 -3.59120107 +7.5 -3.57046570 +8.0 -3.55414245 +8.5 -3.54117623 +9.0 -3.53075154 +9.5 -3.52224929 +10.0 -3.51520415 diff --git a/H8_cc-pvdz/pes_CISDT.dat b/H8_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..a09ae85 --- /dev/null +++ b/H8_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,73 @@ +1.0 -3.44342218 +1.1 -3.80481302 +1.2 -4.05412542 +1.3 -4.22475216 +1.4 -4.33907198 +1.5 -4.41265372 +1.6 -4.45641398 +1.7 -4.47819193 +1.75 -4.48271187 +1.8 -4.48378487 +1.85 -4.48190901 +1.9 -4.47751328 +1.95 -4.47096987 +2.0 -4.46259947 +2.05 -4.45268193 +2.1 -4.44145812 +2.15 -4.42913965 +2.2 -4.41590875 +2.25 -4.40192548 +2.3 -4.38732940 +2.4 -4.35676903 +2.5 -4.32503003 +2.6 -4.29272625 +2.7 -4.26032961 +2.8 -4.22820202 +2.9 -4.19661882 +3.0 -4.16578692 +3.1 -4.13585690 +3.2 -4.10693440 +3.3 -4.07908633 +3.4 -4.05234937 +3.5 -4.02673572 +3.6 -4.00223814 +3.7 -3.97883628 +3.8 -3.95650030 +3.9 -3.93519431 +4.0 -3.91488303 +4.1 -3.89553728 +4.2 -3.87717404 +4.3 -3.86045518 +4.4 -3.85009395 +4.5 -3.84225654 +4.6 -3.83518516 +4.7 -3.82868893 +4.8 -3.82267475 +4.9 -3.81707090 +5.0 -3.81182743 +5.1 -3.80690780 +5.2 -3.73274376 +5.3 -3.72172793 +5.4 -3.71121519 +5.5 -3.70118270 +5.6 -3.69160831 +5.7 -3.68247161 +5.8 -3.67375241 +5.9 -3.66543153 +6.0 -3.65749137 +6.1 -3.64991449 +6.2 -3.64268460 +6.3 -3.63578649 +6.4 -3.62920508 +6.5 -3.62292687 +6.6 -3.61693793 +6.7 -3.61122552 +6.8 -3.60577757 +6.9 -3.60058208 +7.0 -3.59562837 +7.5 -3.57411514 +8.0 -3.55716798 +8.5 -3.54376816 +9.0 -3.53307881 +9.5 -3.72369339 +10.0 -3.72074273 diff --git a/H8_cc-pvdz/pes_CISDTQ.dat b/H8_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..17e9efc --- /dev/null +++ b/H8_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,73 @@ +1.0 -3.44867983 +1.1 -3.81042898 +1.2 -4.06021015 +1.3 -4.23141513 +1.4 -4.34638470 +1.5 -4.42068248 +1.6 -4.46526972 +1.7 -4.48796707 +1.75 -4.49299824 +1.8 -4.49461624 +1.85 -4.49332055 +1.9 -4.48954428 +1.95 -4.48366083 +2.0 -4.47600040 +2.05 -4.46683879 +2.1 -4.45642573 +2.15 -4.44497705 +2.2 -4.43267395 +2.25 -4.41968621 +2.3 -4.40615415 +2.4 -4.37794048 +2.5 -4.34886979 +2.6 -4.31958167 +2.7 -4.29056828 +2.8 -4.26221743 +2.9 -4.23480365 +3.0 -4.20852687 +3.1 -4.18352835 +3.2 -4.15989189 +3.3 -4.13764733 +3.4 -4.11679545 +3.5 -4.09729925 +3.6 -4.07910889 +3.7 -4.06215172 +3.8 -4.04635298 +3.9 -4.03163691 +4.0 -4.01792208 +4.1 -4.00514429 +4.2 -3.99323593 +4.3 -3.98214364 +4.4 -3.97183506 +4.5 -3.96230243 +4.6 -3.95360538 +4.7 -3.94598920 +4.8 -3.94014444 +4.9 -3.93665318 +5.0 -3.93594390 +5.1 -3.93747030 +5.2 -3.90289429 +5.3 -3.93837535 +5.4 -3.88882183 +5.5 -3.87997693 +5.6 -3.97676976 +5.7 -3.89997467 +5.8 -3.94015306 +5.9 -3.94038278 +6.0 -3.96266527 +6.1 -3.93960957 +6.2 -3.93673111 +6.3 -3.86513806 +6.4 -4.03895963 +6.5 -3.93781661 +6.6 -3.93832607 +6.7 -3.85655984 +6.8 -3.94288054 +6.9 -3.94012647 +7.0 -3.94076026 +7.5 -3.94652098 +8.0 -3.94774171 +8.5 -3.94767783 +9.0 -3.94873438 +9.5 -3.94935359 +10.0 -3.94969371 diff --git a/H8_cc-pvdz/pes_CISDTQ_1.dat b/H8_cc-pvdz/pes_CISDTQ_1.dat new file mode 100644 index 0000000..548c2df --- /dev/null +++ b/H8_cc-pvdz/pes_CISDTQ_1.dat @@ -0,0 +1,61 @@ +1.0 -3.44867983 +1.1 -3.81042898 +1.2 -4.06021015 +1.3 -4.23141513 +1.4 -4.34638470 +1.5 -4.42068248 +1.6 -4.46526972 +1.7 -4.48796707 +1.75 -4.49299824 +1.8 -4.49461624 +1.85 -4.49332055 +1.9 -4.48954428 +1.95 -4.48366083 +2.0 -4.47600040 +2.05 -4.46683879 +2.1 -4.45642573 +2.15 -4.44497705 +2.2 -4.43267395 +2.25 -4.41968621 +2.3 -4.40615415 +2.4 -4.37794048 +2.5 -4.34886979 +2.6 -4.31958167 +2.7 -4.29056828 +2.8 -4.26221743 +2.9 -4.23480365 +3.0 -4.20852687 +3.1 -4.18352835 +3.2 -4.15989189 +3.3 -4.13764733 +3.4 -4.11679545 +3.5 -4.09729925 +3.6 -4.07910889 +3.7 -4.06215172 +3.8 -4.04635298 +3.9 -4.03163691 +4.0 -4.01792208 +4.1 -4.00514429 +4.2 -3.99323593 +4.3 -3.98214364 +4.4 -3.97183506 +4.5 -3.96230243 +4.6 -3.95360538 +4.7 -3.94598920 +4.8 -3.94014444 +4.9 -3.93665318 +5.0 -3.93525064 +5.1 -3.93590632 +5.2 -3.95836843 +5.3 -3.93761070 +5.4 -3.94765970 +5.5 -3.95913513 +5.6 -3.80538867 +5.7 -3.86296227 +5.8 -3.94174321 +5.9 -3.94038246 +6.0 -3.94024027 +6.1 -3.93960023 +6.2 -3.97822464 +6.3 -3.93716834 +6.4 -4.13764014 diff --git a/H8_cc-pvdz/pes_CIo1.5.dat b/H8_cc-pvdz/pes_CIo1.5.dat new file mode 100644 index 0000000..14458ca --- /dev/null +++ b/H8_cc-pvdz/pes_CIo1.5.dat @@ -0,0 +1,73 @@ +1.0 -3.33815122 +1.1 -3.69709278 +1.2 -3.94416411 +1.3 -4.11256028 +1.4 -4.22487823 +1.5 -4.29704898 +1.6 -4.33922201 +1.7 -4.35929039 +1.75 -4.36296129 +1.8 -4.36312926 +1.85 -4.36030610 +1.9 -4.35492263 +1.95 -4.34734621 +2.0 -4.33789159 +2.05 -4.32683543 +2.1 -4.31442277 +2.15 -4.30087208 +2.2 -4.28636560 +2.25 -4.27105705 +2.3 -4.25507522 +2.4 -4.22153213 +2.5 -4.18652678 +2.6 -4.15069230 +2.7 -4.11451676 +2.8 -4.07839213 +2.9 -4.04264232 +3.0 -4.00750542 +3.1 -3.97310627 +3.2 -3.93951093 +3.3 -3.90679289 +3.4 -3.87503217 +3.5 -3.84428933 +3.6 -3.81459107 +3.7 -3.78594127 +3.8 -3.75835749 +3.9 -3.73192629 +4.0 -3.70643590 +4.1 -3.68178028 +4.2 -3.65812332 +4.3 -3.63559502 +4.4 -3.61409232 +4.5 -3.59375174 +4.6 -3.57413119 +4.7 -3.55573752 +4.8 -3.53874465 +4.9 -3.52340466 +5.0 -3.51026355 +5.1 -3.49819135 +5.2 -3.48687802 +5.3 -3.47611434 +5.4 -3.46582114 +5.5 -3.45595545 +5.6 -3.44649455 +5.7 -3.43741397 +5.8 -3.42869818 +5.9 -3.42033241 +6.0 -3.41229976 +6.1 -3.40459070 +6.2 -3.39719187 +6.3 -3.39009103 +6.4 -3.38327840 +6.5 -3.37674193 +6.6 -3.37046952 +6.7 -3.36445338 +6.8 -3.35868283 +6.9 -3.35314839 +7.0 -3.34783918 +7.5 -3.32437317 +8.0 -3.30527071 +8.5 -3.28961615 +9.0 -3.27665248 +9.5 -3.26577241 +10.0 -3.25650381 diff --git a/H8_cc-pvdz/pes_CIo1.dat b/H8_cc-pvdz/pes_CIo1.dat new file mode 100644 index 0000000..6e28bf5 --- /dev/null +++ b/H8_cc-pvdz/pes_CIo1.dat @@ -0,0 +1,73 @@ +1.0 -3.31536606 +1.1 -3.67322003 +1.2 -3.92083558 +1.3 -4.08985620 +1.4 -4.20290606 +1.5 -4.27531728 +1.6 -4.31786027 +1.7 -4.33871402 +1.75 -4.34288843 +1.8 -4.34344736 +1.85 -4.34094129 +1.9 -4.33584426 +1.95 -4.32854079 +2.0 -4.31935226 +2.05 -4.30855853 +2.1 -4.29639823 +2.15 -4.28307906 +2.2 -4.26877664 +2.25 -4.25364645 +2.3 -4.23782532 +2.4 -4.20457658 +2.5 -4.16982669 +2.6 -4.13418201 +2.7 -4.09811269 +2.8 -4.06199401 +2.9 -4.02612498 +3.0 -3.99073651 +3.1 -3.95599171 +3.2 -3.92200624 +3.3 -3.88886995 +3.4 -3.85665325 +3.5 -3.82540564 +3.6 -3.79515475 +3.7 -3.76591360 +3.8 -3.73769107 +3.9 -3.71050308 +4.0 -3.68428548 +4.1 -3.65900292 +4.2 -3.63467893 +4.3 -3.61133979 +4.4 -3.58894141 +4.5 -3.56749065 +4.6 -3.54685883 +4.7 -3.52712665 +4.8 -3.50825055 +4.9 -3.49007027 +5.0 -3.47283421 +5.1 -3.45621977 +5.2 -3.44034061 +5.3 -3.42516899 +5.4 -3.41066508 +5.5 -3.39679896 +5.6 -3.38354419 +5.7 -3.37087701 +5.8 -3.35877323 +5.9 -3.34721245 +6.0 -3.33619358 +6.1 -3.32567013 +6.2 -3.31562341 +6.3 -3.30603691 +6.4 -3.29689235 +6.5 -3.28817092 +6.6 -3.27984913 +6.7 -3.27191406 +6.8 -3.26434918 +6.9 -3.25713585 +7.0 -3.25025935 +7.5 -3.22040428 +8.0 -3.19680817 +8.5 -3.17804276 +9.0 -3.16297585 +9.5 -3.15072401 +10.0 -3.14060591 diff --git a/H8_cc-pvdz/pes_CIo2.5.dat b/H8_cc-pvdz/pes_CIo2.5.dat new file mode 100644 index 0000000..5c2046f --- /dev/null +++ b/H8_cc-pvdz/pes_CIo2.5.dat @@ -0,0 +1,73 @@ +1.0 -3.44375043 +1.1 -3.80504677 +1.2 -4.05435579 +1.3 -4.22500218 +1.4 -4.33936717 +1.5 -4.41301472 +1.6 -4.45685449 +1.7 -4.47872949 +1.75 -4.48332620 +1.8 -4.48447639 +1.85 -4.48267765 +1.9 -4.47836282 +1.95 -4.47190600 +2.0 -4.46362875 +2.05 -4.45381208 +2.1 -4.44269811 +2.15 -4.43049990 +2.2 -4.41740000 +2.25 -4.40355870 +2.3 -4.38911488 +2.4 -4.35888855 +2.5 -4.32752274 +2.6 -4.29563169 +2.7 -4.26368792 +2.8 -4.23205432 +2.9 -4.20100898 +3.0 -4.17075880 +3.1 -4.14144966 +3.2 -4.11317958 +3.3 -4.08601259 +3.4 -4.05998442 +3.5 -4.03510809 +3.6 -4.01137481 +3.7 -3.98876254 +3.8 -3.96723983 +3.9 -3.94677807 +4.0 -3.92731570 +4.1 -3.90879909 +4.2 -3.89120210 +4.3 -3.87449773 +4.4 -3.85863558 +4.5 -3.84359210 +4.6 -3.82927437 +4.7 -3.81569597 +4.8 -3.80282046 +4.9 -3.79054139 +5.0 -3.77896347 +5.1 -3.76790790 +5.2 -3.75741566 +5.3 -3.74746058 +5.4 -3.73801615 +5.5 -3.73169871 +5.6 -3.72806045 +5.7 -3.72463683 +5.8 -3.72140210 +5.9 -3.71834037 +6.0 -3.71543805 +6.1 -3.71268351 +6.2 -3.71006996 +6.3 -3.70758307 +6.4 -3.70522278 +6.5 -3.70297403 +6.6 -3.70083230 +6.7 -3.69879275 +6.8 -3.69684796 +6.9 -3.69499312 +7.0 -3.69322052 +7.5 -3.68544818 +8.0 -3.67911260 +8.5 -3.67384514 +9.0 -3.66939559 +9.5 -3.66559000 +10.0 -3.66230345 diff --git a/H8_cc-pvdz/pes_CIo2.dat b/H8_cc-pvdz/pes_CIo2.dat new file mode 100644 index 0000000..f2cd0b4 --- /dev/null +++ b/H8_cc-pvdz/pes_CIo2.dat @@ -0,0 +1,73 @@ +1.0 -3.44182726 +1.1 -3.80303073 +1.2 -4.05222652 +1.3 -4.22273569 +1.4 -4.33694958 +1.5 -4.41043089 +1.6 -4.45409852 +1.7 -4.47582806 +1.75 -4.48036329 +1.8 -4.48144382 +1.85 -4.47957133 +1.9 -4.47518238 +1.95 -4.46865237 +2.0 -4.46030325 +2.05 -4.45041600 +2.1 -4.43923152 +2.15 -4.42696134 +2.2 -4.41378685 +2.25 -4.39986827 +2.3 -4.38534514 +2.4 -4.35495660 +2.5 -4.32342444 +2.6 -4.29135915 +2.7 -4.25922829 +2.8 -4.22738986 +2.9 -4.19611743 +3.0 -4.16561495 +3.1 -4.13602956 +3.2 -4.10746165 +3.3 -4.07997545 +3.4 -4.05360540 +3.5 -4.02836294 +3.6 -4.00423954 +3.7 -3.98121469 +3.8 -3.95925788 +3.9 -3.93833448 +4.0 -3.91839875 +4.1 -3.89940865 +4.2 -3.88132554 +4.3 -3.86411319 +4.4 -3.84773053 +4.5 -3.83214572 +4.6 -3.81730063 +4.7 -3.80318101 +4.8 -3.78975067 +4.9 -3.77695829 +5.0 -3.76481173 +5.1 -3.75324439 +5.2 -3.74224271 +5.3 -3.73178372 +5.4 -3.72183820 +5.5 -3.71238248 +5.6 -3.70339254 +5.7 -3.69484677 +5.8 -3.68672422 +5.9 -3.67900513 +6.0 -3.67167369 +6.1 -3.66470718 +6.2 -3.65808948 +6.3 -3.65180267 +6.4 -3.64583329 +6.5 -3.64016329 +6.6 -3.63477885 +6.7 -3.62966616 +6.8 -3.62481133 +6.9 -3.62020137 +7.0 -3.61582341 +7.5 -3.59701422 +8.0 -3.58239258 +8.5 -3.57091203 +9.0 -3.56177932 +9.5 -3.55440396 +10.0 -3.54834811 diff --git a/H8_cc-pvdz/pes_CIo3.5.dat b/H8_cc-pvdz/pes_CIo3.5.dat new file mode 100644 index 0000000..e4c4e61 --- /dev/null +++ b/H8_cc-pvdz/pes_CIo3.5.dat @@ -0,0 +1,41 @@ +1.0 -3.44816411 +1.1 -3.80984834 +1.2 -4.05956421 +1.3 -4.23068885 +1.4 -4.34558199 +1.5 -4.41981309 +1.6 -4.46430784 +1.7 -4.48690511 +1.75 -4.49188052 +1.8 -4.49343858 +1.85 -4.49207847 +1.9 -4.48823300 +1.95 -4.48227486 +2.0 -4.47452976 +2.05 -4.46528088 +2.1 -4.45477157 +2.15 -4.44397865 +2.2 -4.43080612 +2.25 -4.41769709 +2.3 -4.40403388 +2.4 -4.37552739 +2.5 -4.34611160 +2.6 -4.31642632 +2.7 -4.28696247 +2.8 -4.25809880 +2.9 -4.23012189 +3.0 -4.20336385 +3.1 -4.17760812 +3.2 -4.15331027 +3.3 -4.13040147 +3.4 -4.10890201 +3.5 -4.08880588 +3.6 -4.07008553 +3.7 -4.05270205 +3.8 -4.03661123 +3.9 -4.02177960 +4.0 -4.00817076 +4.1 -3.99578540 +4.2 -3.98473607 +4.3 -3.97531987 +4.4 -3.96789298 diff --git a/H8_cc-pvdz/pes_CIo3.dat b/H8_cc-pvdz/pes_CIo3.dat new file mode 100644 index 0000000..a431de8 --- /dev/null +++ b/H8_cc-pvdz/pes_CIo3.dat @@ -0,0 +1,73 @@ +1.0 -3.44635372 +1.1 -3.80781299 +1.2 -4.05736770 +1.3 -4.22831430 +1.4 -4.34303674 +1.5 -4.41709137 +1.6 -4.46137781 +1.7 -4.48375230 +1.75 -4.48862826 +1.8 -4.49019295 +1.85 -4.48858788 +1.9 -4.48460322 +1.95 -4.47849682 +2.0 -4.47059319 +2.05 -4.46117679 +2.1 -4.45049336 +2.15 -4.43875809 +2.2 -4.42615563 +2.25 -4.41284835 +2.3 -4.39897846 +2.4 -4.37003344 +2.5 -4.34014404 +2.6 -4.30993950 +2.7 -4.27990371 +2.8 -4.25041104 +2.9 -4.22174891 +3.0 -4.19412999 +3.1 -4.16769918 +3.2 -4.14254677 +3.3 -4.11872568 +3.4 -4.09625779 +3.5 -4.07513945 +3.6 -4.05534440 +3.7 -4.03683317 +3.8 -4.01955920 +3.9 -4.00348063 +4.0 -3.98853601 +4.1 -3.97467952 +4.2 -3.96189038 +4.3 -3.95015178 +4.4 -3.93944002 +4.5 -3.92975287 +4.6 -3.92102789 +4.7 -3.91329442 +4.8 -3.90710273 +4.9 -3.90378673 +5.0 -3.90149779 +5.1 -3.89976524 +5.2 -3.89845278 +5.3 -3.89746038 +5.4 -3.89670134 +5.5 -3.89612156 +5.6 -3.89567466 +5.7 -3.89532988 +5.8 -3.89506557 +5.9 -3.89486395 +6.0 -3.89471137 +6.1 -3.89459867 +6.2 -3.89452125 +6.3 -3.89446801 +6.4 -3.89444224 +6.5 -3.89443135 +6.6 -3.89443589 +6.7 -3.89445517 +6.8 -3.89448358 +6.9 -3.89452097 +7.0 -3.89456321 +7.5 -3.89480990 +8.0 -3.89500730 +8.5 -3.89509113 +9.0 -3.89505974 +9.5 -3.89493877 +10.0 -3.89476031 diff --git a/H8_cc-pvdz/pes_fci.dat b/H8_cc-pvdz/pes_fci.dat new file mode 100644 index 0000000..4c19ab5 --- /dev/null +++ b/H8_cc-pvdz/pes_fci.dat @@ -0,0 +1,73 @@ +1.0 -3.44880717 +1.1 -3.81057318 +1.2 -4.06037541 +1.3 -4.23159441 +1.4 -4.34659693 +1.5 -4.42094965 +1.6 -4.46558127 +1.7 -4.48834432 +1.75 -4.49340942 +1.8 -4.49506463 +1.85 -4.49381039 +1.9 -4.49008403 +1.95 -4.48425530 +2.0 -4.47665079 +2.05 -4.46755782 +2.1 -4.45721937 +2.15 -4.44585294 +2.2 -4.43364660 +2.25 -4.42076117 +2.3 -4.40734821 +2.4 -4.37942229 +2.5 -4.35072394 +2.6 -4.32191031 +2.7 -4.29350663 +2.8 -4.26591139 +2.9 -4.23944819 +3.0 -4.21435184 +3.1 -4.19079460 +3.2 -4.16889176 +3.3 -4.14870529 +3.4 -4.13025397 +3.5 -4.11351585 +3.6 -4.09844002 +3.7 -4.08495157 +3.8 -4.07295758 +3.9 -4.06234821 +4.0 -4.05301255 +4.1 -4.04483580 +4.2 -4.03770378 +4.3 -4.03150507 +4.4 -4.02613635 +4.5 -4.02149912 +4.6 -4.01750403 +4.7 -4.01407108 +4.8 -4.01112722 +4.9 -4.00860661 +5.0 -4.00645271 +5.1 -4.00461491 +5.2 -4.00304882 +5.3 -4.00171606 +5.4 -4.00058310 +5.5 -3.99962102 +5.6 -3.99880462 +5.7 -3.99811287 +5.8 -3.99752627 +5.9 -3.99702967 +6.0 -3.99660922 +6.1 -3.99625332 +6.2 -3.99595206 +6.3 -3.99569705 +6.4 -3.99548110 +6.5 -3.99529818 +6.6 -3.99514318 +6.7 -3.99501173 +6.8 -3.99490165 +6.9 -3.99480540 +7.0 -3.99472481 +7.5 -3.99446815 +8.0 -3.99434807 +8.5 -3.99428891 +9.0 -3.99424465 +9.5 -3.99423491 +10.0 -3.99423324 diff --git a/H8_cc-pvdz/pes_ooCIo1.dat b/H8_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..fd501e7 --- /dev/null +++ b/H8_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,10 @@ +1.0 -3.37929557 +1.1 -3.74202831 +1.2 -3.99219453 +1.3 -4.16348700 +1.4 -4.27842383 +1.5 -4.35267751 +1.6 -4.39745871 +1.7 -4.41983860 +1.75 -4.42483949 +1.8 -4.42642854 diff --git a/H8_cc-pvdz/pes_orbital_energy_1.dat b/H8_cc-pvdz/pes_orbital_energy_1.dat new file mode 100644 index 0000000..164a9c7 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_1.dat @@ -0,0 +1,73 @@ +1.0 -1.22296 +1.1 -1.11725 +1.2 -1.03262 +1.3 -0.96340 +1.4 -0.90549 +1.5 -0.85615 +1.6 -0.81347 +1.7 -0.77608 +1.75 -0.75904 +1.8 -0.74297 +1.85 -0.72778 +1.9 -0.71338 +1.95 -0.69973 +2.0 -0.68676 +2.05 -0.67441 +2.1 -0.66264 +2.15 -0.65141 +2.2 -0.64068 +2.25 -0.63041 +2.3 -0.62058 +2.4 -0.60211 +2.5 -0.58506 +2.6 -0.56926 +2.7 -0.55457 +2.8 -0.54087 +2.9 -0.52806 +3.0 -0.51604 +3.1 -0.50475 +3.2 -0.49411 +3.3 -0.48407 +3.4 -0.47458 +3.5 -0.46559 +3.6 -0.45707 +3.7 -0.44897 +3.8 -0.44126 +3.9 -0.43392 +4.0 -0.42692 +4.1 -0.42023 +4.2 -0.41384 +4.3 -0.40772 +4.4 -0.40186 +4.5 -0.39624 +4.6 -0.39085 +4.7 -0.38568 +4.8 -0.38071 +4.9 -0.37594 +5.0 -0.37134 +5.1 -0.36692 +5.2 -0.36266 +5.3 -0.35856 +5.4 -0.35461 +5.5 -0.35080 +5.6 -0.34712 +5.7 -0.34357 +5.8 -0.34015 +5.9 -0.33685 +6.0 -0.33366 +6.1 -0.33058 +6.2 -0.32761 +6.3 -0.32474 +6.4 -0.32197 +6.5 -0.31930 +6.6 -0.31672 +6.7 -0.31423 +6.8 -0.31183 +6.9 -0.30952 +7.0 -0.30729 +7.5 -0.29735 +8.0 -0.28918 +8.5 -0.28251 +9.0 -0.27710 +9.5 -0.27268 +10.0 -0.26905 diff --git a/H8_cc-pvdz/pes_orbital_energy_10.dat b/H8_cc-pvdz/pes_orbital_energy_10.dat new file mode 100644 index 0000000..5e3573e --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_10.dat @@ -0,0 +1,73 @@ +1.0 0.80565 +1.1 0.74993 +1.2 0.72169 +1.3 0.70789 +1.4 0.68829 +1.5 0.64349 +1.6 0.60420 +1.7 0.58112 +1.75 0.57803 +1.8 0.57837 +1.85 0.58028 +1.9 0.58290 +1.95 0.58583 +2.0 0.58886 +2.05 0.59190 +2.1 0.59488 +2.15 0.59776 +2.2 0.60051 +2.25 0.60313 +2.3 0.60563 +2.4 0.61046 +2.5 0.61538 +2.6 0.62075 +2.7 0.62665 +2.8 0.63290 +2.9 0.63921 +3.0 0.64521 +3.1 0.65050 +3.2 0.65474 +3.3 0.65765 +3.4 0.65914 +3.5 0.65928 +3.6 0.65861 +3.7 0.65697 +3.8 0.65439 +3.9 0.65174 +4.0 0.64887 +4.1 0.64556 +4.2 0.64174 +4.3 0.63754 +4.4 0.63454 +4.5 0.63206 +4.6 0.62643 +4.7 0.62206 +4.8 0.61805 +4.9 0.61246 +5.0 0.60723 +5.1 0.60189 +5.2 0.59719 +5.3 0.59291 +5.4 0.58906 +5.5 0.58564 +5.6 0.58266 +5.7 0.58011 +5.8 0.57798 +5.9 0.57626 +6.0 0.57494 +6.1 0.57399 +6.2 0.57340 +6.3 0.57315 +6.4 0.57321 +6.5 0.57356 +6.6 0.57417 +6.7 0.57503 +6.8 0.57610 +6.9 0.57736 +7.0 0.57879 +7.5 0.58758 +8.0 0.59731 +8.5 0.60622 +9.0 0.61346 +9.5 0.61883 +10.0 0.62254 diff --git a/H8_cc-pvdz/pes_orbital_energy_11.dat b/H8_cc-pvdz/pes_orbital_energy_11.dat new file mode 100644 index 0000000..0041203 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_11.dat @@ -0,0 +1,73 @@ +1.0 0.92240 +1.1 0.76387 +1.2 0.75234 +1.3 0.72748 +1.4 0.69941 +1.5 0.69264 +1.6 0.68631 +1.7 0.67969 +1.75 0.67609 +1.8 0.67224 +1.85 0.66816 +1.9 0.66390 +1.95 0.65958 +2.0 0.65536 +2.05 0.65140 +2.1 0.64786 +2.15 0.64486 +2.2 0.64248 +2.25 0.64074 +2.3 0.63964 +2.4 0.63923 +2.5 0.64083 +2.6 0.64400 +2.7 0.64833 +2.8 0.65347 +2.9 0.65912 +3.0 0.66500 +3.1 0.67077 +3.2 0.67603 +3.3 0.68037 +3.4 0.68351 +3.5 0.68526 +3.6 0.68558 +3.7 0.68450 +3.8 0.67974 +3.9 0.67223 +4.0 0.66497 +4.1 0.65793 +4.2 0.65108 +4.3 0.64446 +4.4 0.63812 +4.5 0.63256 +4.6 0.63105 +4.7 0.62483 +4.8 0.61978 +4.9 0.61428 +5.0 0.60839 +5.1 0.60439 +5.2 0.60112 +5.3 0.59827 +5.4 0.59581 +5.5 0.59370 +5.6 0.59194 +5.7 0.59050 +5.8 0.58938 +5.9 0.58854 +6.0 0.58798 +6.1 0.58767 +6.2 0.58760 +6.3 0.58774 +6.4 0.58809 +6.5 0.58862 +6.6 0.58931 +6.7 0.59015 +6.8 0.59111 +6.9 0.59218 +7.0 0.59335 +7.5 0.60006 +8.0 0.60706 +8.5 0.61329 +9.0 0.61826 +9.5 0.62192 +10.0 0.62443 diff --git a/H8_cc-pvdz/pes_orbital_energy_12.dat b/H8_cc-pvdz/pes_orbital_energy_12.dat new file mode 100644 index 0000000..7b27563 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_12.dat @@ -0,0 +1,73 @@ +1.0 0.92240 +1.1 0.96415 +1.2 0.99574 +1.3 0.94921 +1.4 0.90098 +1.5 0.87318 +1.6 0.85533 +1.7 0.84086 +1.75 0.83371 +1.8 0.82617 +1.85 0.81787 +1.9 0.80847 +1.95 0.79756 +2.0 0.78487 +2.05 0.77049 +2.1 0.75503 +2.15 0.73952 +2.2 0.72505 +2.25 0.71244 +2.3 0.70212 +2.4 0.68846 +2.5 0.68247 +2.6 0.68153 +2.7 0.68342 +2.8 0.68661 +2.9 0.69008 +3.0 0.69316 +3.1 0.69539 +3.2 0.69654 +3.3 0.69655 +3.4 0.69548 +3.5 0.69341 +3.6 0.69043 +3.7 0.68657 +3.8 0.68180 +3.9 0.67606 +4.0 0.66982 +4.1 0.66384 +4.2 0.65775 +4.3 0.65123 +4.4 0.64451 +4.5 0.63777 +4.6 0.63116 +4.7 0.62785 +4.8 0.62093 +4.9 0.61706 +5.0 0.61496 +5.1 0.61324 +5.2 0.61186 +5.3 0.61077 +5.4 0.60994 +5.5 0.60932 +5.6 0.60890 +5.7 0.60864 +5.8 0.60853 +5.9 0.60854 +6.0 0.60865 +6.1 0.60886 +6.2 0.60915 +6.3 0.60951 +6.4 0.60992 +6.5 0.61039 +6.6 0.61090 +6.7 0.61145 +6.8 0.61203 +6.9 0.61263 +7.0 0.61325 +7.5 0.61648 +8.0 0.61956 +8.5 0.62219 +9.0 0.62425 +9.5 0.62574 +10.0 0.62676 diff --git a/H8_cc-pvdz/pes_orbital_energy_13.dat b/H8_cc-pvdz/pes_orbital_energy_13.dat new file mode 100644 index 0000000..d1fbf5e --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_13.dat @@ -0,0 +1,73 @@ +1.0 0.99074 +1.1 0.96415 +1.2 0.99574 +1.3 1.02030 +1.4 1.04007 +1.5 1.05648 +1.6 1.01346 +1.7 0.93339 +1.75 0.89979 +1.8 0.87050 +1.85 0.84540 +1.9 0.82423 +1.95 0.80667 +2.0 0.79231 +2.05 0.78070 +2.1 0.77139 +2.15 0.76397 +2.2 0.75807 +2.25 0.75339 +2.3 0.74968 +2.4 0.74444 +2.5 0.74119 +2.6 0.73908 +2.7 0.73748 +2.8 0.73587 +2.9 0.73383 +3.0 0.73107 +3.1 0.72741 +3.2 0.72277 +3.3 0.71715 +3.4 0.71059 +3.5 0.70325 +3.6 0.69544 +3.7 0.68751 +3.8 0.68212 +3.9 0.67857 +4.0 0.67301 +4.1 0.66745 +4.2 0.66261 +4.3 0.65606 +4.4 0.64917 +4.5 0.64209 +4.6 0.63495 +4.7 0.63008 +4.8 0.62953 +4.9 0.62937 +5.0 0.62952 +5.1 0.62992 +5.2 0.63049 +5.3 0.63118 +5.4 0.63195 +5.5 0.63274 +5.6 0.63352 +5.7 0.63426 +5.8 0.63494 +5.9 0.63554 +6.0 0.63606 +6.1 0.63648 +6.2 0.63681 +6.3 0.63705 +6.4 0.63721 +6.5 0.63728 +6.6 0.63728 +6.7 0.63721 +6.8 0.63709 +6.9 0.63691 +7.0 0.63669 +7.5 0.63519 +8.0 0.63348 +8.5 0.63194 +9.0 0.63073 +9.5 0.62986 +10.0 0.62926 diff --git a/H8_cc-pvdz/pes_orbital_energy_14.dat b/H8_cc-pvdz/pes_orbital_energy_14.dat new file mode 100644 index 0000000..cd736a3 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_14.dat @@ -0,0 +1,73 @@ +1.0 1.12062 +1.1 1.12401 +1.2 1.02537 +1.3 1.02030 +1.4 1.04007 +1.5 1.05648 +1.6 1.07057 +1.7 1.08318 +1.75 1.08917 +1.8 1.09509 +1.85 1.04776 +1.9 1.00383 +1.95 0.96588 +2.0 0.93424 +2.05 0.90887 +2.1 0.88916 +2.15 0.87406 +2.2 0.86240 +2.25 0.85318 +2.3 0.84565 +2.4 0.83375 +2.5 0.82418 +2.6 0.81557 +2.7 0.80707 +2.8 0.79809 +2.9 0.78823 +3.0 0.77736 +3.1 0.76559 +3.2 0.75325 +3.3 0.74079 +3.4 0.72859 +3.5 0.71695 +3.6 0.70604 +3.7 0.69600 +3.8 0.68703 +3.9 0.67941 +4.0 0.67403 +4.1 0.66865 +4.2 0.66338 +4.3 0.66110 +4.4 0.66017 +4.5 0.66016 +4.6 0.66079 +4.7 0.66186 +4.8 0.66322 +4.9 0.66475 +5.0 0.66636 +5.1 0.66796 +5.2 0.66947 +5.3 0.67085 +5.4 0.67204 +5.5 0.67302 +5.6 0.67376 +5.7 0.67425 +5.8 0.67449 +5.9 0.67448 +6.0 0.67423 +6.1 0.67376 +6.2 0.67308 +6.3 0.67222 +6.4 0.67120 +6.5 0.67003 +6.6 0.66875 +6.7 0.66736 +6.8 0.66590 +6.9 0.66437 +7.0 0.66280 +7.5 0.65482 +8.0 0.64751 +8.5 0.64152 +9.0 0.63700 +9.5 0.63379 +10.0 0.63164 diff --git a/H8_cc-pvdz/pes_orbital_energy_15.dat b/H8_cc-pvdz/pes_orbital_energy_15.dat new file mode 100644 index 0000000..50d11b9 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_15.dat @@ -0,0 +1,73 @@ +1.0 1.12062 +1.1 1.13076 +1.2 1.13760 +1.3 1.14240 +1.4 1.14625 +1.5 1.10664 +1.6 1.07057 +1.7 1.08318 +1.75 1.08917 +1.8 1.09509 +1.85 1.09593 +1.9 1.08230 +1.95 1.06879 +2.0 1.05542 +2.05 1.04225 +2.1 1.02927 +2.15 1.01649 +2.2 1.00392 +2.25 0.99153 +2.3 0.97931 +2.4 0.95530 +2.5 0.93167 +2.6 0.90831 +2.7 0.88521 +2.8 0.86255 +2.9 0.84065 +3.0 0.81989 +3.1 0.80061 +3.2 0.78309 +3.3 0.76756 +3.4 0.75419 +3.5 0.74304 +3.6 0.73405 +3.7 0.72706 +3.8 0.72187 +3.9 0.71830 +4.0 0.71613 +4.1 0.71512 +4.2 0.71500 +4.3 0.71552 +4.4 0.71647 +4.5 0.71768 +4.6 0.71902 +4.7 0.72036 +4.8 0.72162 +4.9 0.72271 +5.0 0.72358 +5.1 0.72418 +5.2 0.72448 +5.3 0.72445 +5.4 0.72410 +5.5 0.72340 +5.6 0.72238 +5.7 0.72105 +5.8 0.71942 +5.9 0.71751 +6.0 0.71537 +6.1 0.71300 +6.2 0.71045 +6.3 0.70774 +6.4 0.70490 +6.5 0.70197 +6.6 0.69895 +6.7 0.69589 +6.8 0.69281 +6.9 0.68972 +7.0 0.68664 +7.5 0.67198 +8.0 0.65944 +8.5 0.64953 +9.0 0.64218 +9.5 0.63702 +10.0 0.63358 diff --git a/H8_cc-pvdz/pes_orbital_energy_16.dat b/H8_cc-pvdz/pes_orbital_energy_16.dat new file mode 100644 index 0000000..9b2ef6e --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_16.dat @@ -0,0 +1,73 @@ +1.0 1.23869 +1.1 1.13076 +1.2 1.13760 +1.3 1.14240 +1.4 1.14625 +1.5 1.14979 +1.6 1.15353 +1.7 1.13693 +1.75 1.12330 +1.8 1.09721 +1.85 1.10102 +1.9 1.10706 +1.95 1.11327 +2.0 1.11975 +2.05 1.12656 +2.1 1.13375 +2.15 1.14136 +2.2 1.14942 +2.25 1.15333 +2.3 1.13170 +2.4 1.08996 +2.5 1.05052 +2.6 1.01378 +2.7 0.98014 +2.8 0.95004 +2.9 0.92387 +3.0 0.90181 +3.1 0.88376 +3.2 0.86933 +3.3 0.85793 +3.4 0.84891 +3.5 0.84168 +3.6 0.83575 +3.7 0.83075 +3.8 0.82641 +3.9 0.82253 +4.0 0.81900 +4.1 0.81571 +4.2 0.81259 +4.3 0.80961 +4.4 0.80670 +4.5 0.80382 +4.6 0.80095 +4.7 0.79804 +4.8 0.79507 +4.9 0.79200 +5.0 0.78881 +5.1 0.78549 +5.2 0.78203 +5.3 0.77841 +5.4 0.77464 +5.5 0.77071 +5.6 0.76664 +5.7 0.76244 +5.8 0.75811 +5.9 0.75368 +6.0 0.74917 +6.1 0.74459 +6.2 0.73996 +6.3 0.73531 +6.4 0.73065 +6.5 0.72600 +6.6 0.72139 +6.7 0.71683 +6.8 0.71234 +6.9 0.70792 +7.0 0.70360 +7.5 0.68377 +8.0 0.66746 +8.5 0.65483 +9.0 0.64558 +9.5 0.63913 +10.0 0.63485 diff --git a/H8_cc-pvdz/pes_orbital_energy_17.dat b/H8_cc-pvdz/pes_orbital_energy_17.dat new file mode 100644 index 0000000..504ed38 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_17.dat @@ -0,0 +1,73 @@ +1.0 1.38301 +1.1 1.22756 +1.2 1.21642 +1.3 1.20225 +1.4 1.17707 +1.5 1.14979 +1.6 1.15353 +1.7 1.15794 +1.75 1.15158 +1.8 1.10962 +1.85 1.10102 +1.9 1.10706 +1.95 1.11327 +2.0 1.11975 +2.05 1.12656 +2.1 1.13375 +2.15 1.14136 +2.2 1.14942 +2.25 1.15794 +2.3 1.16692 +2.4 1.18620 +2.5 1.17189 +2.6 1.12887 +2.7 1.09508 +2.8 1.07054 +2.9 1.05517 +3.0 1.04875 +3.1 1.05090 +3.2 1.06097 +3.3 1.07805 +3.4 1.10095 +3.5 1.12832 +3.6 1.15872 +3.7 1.19073 +3.8 1.22306 +3.9 1.25458 +4.0 1.28441 +4.1 1.31192 +4.2 1.33670 +4.3 1.35855 +4.4 1.37746 +4.5 1.39352 +4.6 1.40696 +4.7 1.41803 +4.8 1.42702 +4.9 1.43423 +5.0 1.43994 +5.1 1.44442 +5.2 1.44791 +5.3 1.45060 +5.4 1.45266 +5.5 1.45425 +5.6 1.45548 +5.7 1.45643 +5.8 1.45719 +5.9 1.45780 +6.0 1.45831 +6.1 1.45874 +6.2 1.45913 +6.3 1.45949 +6.4 1.45983 +6.5 1.46015 +6.6 1.46047 +6.7 1.46079 +6.8 1.46110 +6.9 1.46141 +7.0 1.46172 +7.5 1.46325 +8.0 1.46463 +8.5 1.46578 +9.0 1.46667 +9.5 1.46732 +10.0 1.46777 diff --git a/H8_cc-pvdz/pes_orbital_energy_18.dat b/H8_cc-pvdz/pes_orbital_energy_18.dat new file mode 100644 index 0000000..e318dd4 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_18.dat @@ -0,0 +1,73 @@ +1.0 1.39514 +1.1 1.36812 +1.2 1.34446 +1.3 1.32405 +1.4 1.26462 +1.5 1.19475 +1.6 1.16407 +1.7 1.15794 +1.75 1.16054 +1.8 1.16349 +1.85 1.16682 +1.9 1.17058 +1.95 1.17482 +2.0 1.17955 +2.05 1.18479 +2.1 1.19056 +2.15 1.19684 +2.2 1.17540 +2.25 1.15794 +2.3 1.16692 +2.4 1.18620 +2.5 1.20700 +2.6 1.22891 +2.7 1.25142 +2.8 1.27401 +2.9 1.28927 +3.0 1.27652 +3.1 1.27077 +3.2 1.27139 +3.3 1.27760 +3.4 1.28846 +3.5 1.30292 +3.6 1.31983 +3.7 1.33809 +3.8 1.35666 +3.9 1.37468 +4.0 1.39147 +4.1 1.40658 +4.2 1.41974 +4.3 1.43084 +4.4 1.43993 +4.5 1.44714 +4.6 1.45267 +4.7 1.45666 +4.8 1.45725 +4.9 1.45766 +5.0 1.45795 +5.1 1.45815 +5.2 1.45830 +5.3 1.45841 +5.4 1.45851 +5.5 1.45861 +5.6 1.45872 +5.7 1.45885 +5.8 1.45899 +5.9 1.45915 +6.0 1.45934 +6.1 1.45954 +6.2 1.45977 +6.3 1.46001 +6.4 1.46027 +6.5 1.46054 +6.6 1.46082 +6.7 1.46112 +6.8 1.46142 +6.9 1.46173 +7.0 1.46204 +7.5 1.46353 +8.0 1.46475 +8.5 1.46584 +9.0 1.46670 +9.5 1.46733 +10.0 1.46778 diff --git a/H8_cc-pvdz/pes_orbital_energy_19.dat b/H8_cc-pvdz/pes_orbital_energy_19.dat new file mode 100644 index 0000000..8c55e81 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_19.dat @@ -0,0 +1,73 @@ +1.0 1.39514 +1.1 1.36812 +1.2 1.34446 +1.3 1.32405 +1.4 1.30704 +1.5 1.29344 +1.6 1.28329 +1.7 1.21004 +1.75 1.16054 +1.8 1.16349 +1.85 1.16682 +1.9 1.17058 +1.95 1.17482 +2.0 1.17955 +2.05 1.18479 +2.1 1.19056 +2.15 1.19684 +2.2 1.20364 +2.25 1.21092 +2.3 1.21866 +2.4 1.22406 +2.5 1.20700 +2.6 1.22891 +2.7 1.25142 +2.8 1.27401 +2.9 1.29615 +3.0 1.31739 +3.1 1.33735 +3.2 1.35575 +3.3 1.37241 +3.4 1.38723 +3.5 1.40022 +3.6 1.41141 +3.7 1.42092 +3.8 1.42889 +3.9 1.43547 +4.0 1.44082 +4.1 1.44511 +4.2 1.44851 +4.3 1.45115 +4.4 1.45318 +4.5 1.45471 +4.6 1.45584 +4.7 1.45666 +4.8 1.45725 +4.9 1.45766 +5.0 1.45795 +5.1 1.45815 +5.2 1.45830 +5.3 1.45841 +5.4 1.45851 +5.5 1.45861 +5.6 1.45872 +5.7 1.45885 +5.8 1.45899 +5.9 1.45915 +6.0 1.45934 +6.1 1.45954 +6.2 1.45977 +6.3 1.46001 +6.4 1.46027 +6.5 1.46054 +6.6 1.46082 +6.7 1.46112 +6.8 1.46142 +6.9 1.46173 +7.0 1.46204 +7.5 1.46357 +8.0 1.46490 +8.5 1.46592 +9.0 1.46675 +9.5 1.46737 +10.0 1.46780 diff --git a/H8_cc-pvdz/pes_orbital_energy_2.dat b/H8_cc-pvdz/pes_orbital_energy_2.dat new file mode 100644 index 0000000..51902eb --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_2.dat @@ -0,0 +1,73 @@ +1.0 -0.98487 +1.1 -0.91612 +1.2 -0.86022 +1.3 -0.81378 +1.4 -0.77424 +1.5 -0.74001 +1.6 -0.70992 +1.7 -0.68312 +1.75 -0.67074 +1.8 -0.65896 +1.85 -0.64774 +1.9 -0.63703 +1.95 -0.62678 +2.0 -0.61698 +2.05 -0.60758 +2.1 -0.59856 +2.15 -0.58990 +2.2 -0.58158 +2.25 -0.57356 +2.3 -0.56584 +2.4 -0.55123 +2.5 -0.53760 +2.6 -0.52486 +2.7 -0.51293 +2.8 -0.50171 +2.9 -0.49116 +3.0 -0.48120 +3.1 -0.47179 +3.2 -0.46288 +3.3 -0.45443 +3.4 -0.44641 +3.5 -0.43878 +3.6 -0.43152 +3.7 -0.42459 +3.8 -0.41799 +3.9 -0.41168 +4.0 -0.40565 +4.1 -0.39987 +4.2 -0.39435 +4.3 -0.38905 +4.4 -0.38398 +4.5 -0.37911 +4.6 -0.37443 +4.7 -0.36994 +4.8 -0.36563 +4.9 -0.36148 +5.0 -0.35750 +5.1 -0.35366 +5.2 -0.34996 +5.3 -0.34641 +5.4 -0.34298 +5.5 -0.33968 +5.6 -0.33649 +5.7 -0.33342 +5.8 -0.33046 +5.9 -0.32761 +6.0 -0.32485 +6.1 -0.32220 +6.2 -0.31963 +6.3 -0.31716 +6.4 -0.31477 +6.5 -0.31247 +6.6 -0.31025 +6.7 -0.30811 +6.8 -0.30604 +6.9 -0.30405 +7.0 -0.30214 +7.5 -0.29356 +8.0 -0.28649 +8.5 -0.28066 +9.0 -0.27587 +9.5 -0.27189 +10.0 -0.26856 diff --git a/H8_cc-pvdz/pes_orbital_energy_20.dat b/H8_cc-pvdz/pes_orbital_energy_20.dat new file mode 100644 index 0000000..311c8f0 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_20.dat @@ -0,0 +1,73 @@ +1.0 1.74792 +1.1 1.50323 +1.2 1.47881 +1.3 1.39723 +1.4 1.30704 +1.5 1.29344 +1.6 1.28329 +1.7 1.27666 +1.75 1.27468 +1.8 1.27357 +1.85 1.27333 +1.9 1.27392 +1.95 1.27530 +2.0 1.26672 +2.05 1.24360 +2.1 1.22061 +2.15 1.19785 +2.2 1.20364 +2.25 1.21092 +2.3 1.21866 +2.4 1.23535 +2.5 1.25332 +2.6 1.27213 +2.7 1.29129 +2.8 1.30955 +2.9 1.29615 +3.0 1.31739 +3.1 1.33735 +3.2 1.35575 +3.3 1.37241 +3.4 1.38723 +3.5 1.40022 +3.6 1.41141 +3.7 1.42092 +3.8 1.42889 +3.9 1.43547 +4.0 1.44082 +4.1 1.44511 +4.2 1.44851 +4.3 1.45115 +4.4 1.45318 +4.5 1.45471 +4.6 1.45584 +4.7 1.45676 +4.8 1.45820 +4.9 1.45845 +5.0 1.45861 +5.1 1.45871 +5.2 1.45878 +5.3 1.45882 +5.4 1.45886 +5.5 1.45891 +5.6 1.45898 +5.7 1.45907 +5.8 1.45918 +5.9 1.45932 +6.0 1.45948 +6.1 1.45967 +6.2 1.45988 +6.3 1.46011 +6.4 1.46036 +6.5 1.46063 +6.6 1.46090 +6.7 1.46119 +6.8 1.46148 +6.9 1.46178 +7.0 1.46209 +7.5 1.46357 +8.0 1.46492 +8.5 1.46593 +9.0 1.46675 +9.5 1.46737 +10.0 1.46780 diff --git a/H8_cc-pvdz/pes_orbital_energy_21.dat b/H8_cc-pvdz/pes_orbital_energy_21.dat new file mode 100644 index 0000000..f50245a --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_21.dat @@ -0,0 +1,73 @@ +1.0 1.74792 +1.1 1.67790 +1.2 1.56169 +1.3 1.46524 +1.4 1.44856 +1.5 1.41430 +1.6 1.33049 +1.7 1.27666 +1.75 1.27468 +1.8 1.27357 +1.85 1.27333 +1.9 1.27392 +1.95 1.27530 +2.0 1.27744 +2.05 1.28028 +2.1 1.28377 +2.15 1.28784 +2.2 1.29245 +2.25 1.29752 +2.3 1.28533 +2.4 1.23535 +2.5 1.25332 +2.6 1.27213 +2.7 1.29129 +2.8 1.31033 +2.9 1.32884 +3.0 1.34644 +3.1 1.36285 +3.2 1.37788 +3.3 1.39141 +3.4 1.40338 +3.5 1.41381 +3.6 1.42275 +3.7 1.43031 +3.8 1.43661 +3.9 1.44178 +4.0 1.44595 +4.1 1.44927 +4.2 1.45187 +4.3 1.45387 +4.4 1.45537 +4.5 1.45647 +4.6 1.45727 +4.7 1.45782 +4.8 1.45820 +4.9 1.45845 +5.0 1.45861 +5.1 1.45871 +5.2 1.45878 +5.3 1.45882 +5.4 1.45886 +5.5 1.45891 +5.6 1.45898 +5.7 1.45907 +5.8 1.45918 +5.9 1.45932 +6.0 1.45948 +6.1 1.45967 +6.2 1.45988 +6.3 1.46011 +6.4 1.46036 +6.5 1.46063 +6.6 1.46090 +6.7 1.46119 +6.8 1.46148 +6.9 1.46178 +7.0 1.46209 +7.5 1.46360 +8.0 1.46495 +8.5 1.46608 +9.0 1.46694 +9.5 1.46756 +10.0 1.46799 diff --git a/H8_cc-pvdz/pes_orbital_energy_22.dat b/H8_cc-pvdz/pes_orbital_energy_22.dat new file mode 100644 index 0000000..0bd4f43 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_22.dat @@ -0,0 +1,73 @@ +1.0 1.98205 +1.1 1.67790 +1.2 1.61750 +1.3 1.56610 +1.4 1.52336 +1.5 1.48879 +1.6 1.45619 +1.7 1.40339 +1.75 1.38079 +1.8 1.35837 +1.85 1.33577 +1.9 1.31292 +1.95 1.28987 +2.0 1.27744 +2.05 1.28028 +2.1 1.28377 +2.15 1.28784 +2.2 1.29245 +2.25 1.29752 +2.3 1.30299 +2.4 1.31488 +2.5 1.32765 +2.6 1.34085 +2.7 1.33779 +2.8 1.31033 +2.9 1.32884 +3.0 1.34644 +3.1 1.36285 +3.2 1.37788 +3.3 1.39141 +3.4 1.40338 +3.5 1.41381 +3.6 1.42275 +3.7 1.43031 +3.8 1.43661 +3.9 1.44178 +4.0 1.44595 +4.1 1.44927 +4.2 1.45187 +4.3 1.45387 +4.4 1.45537 +4.5 1.45647 +4.6 1.45727 +4.7 1.45782 +4.8 1.45912 +4.9 1.45918 +5.0 1.45920 +5.1 1.45921 +5.2 1.45923 +5.3 1.45925 +5.4 1.45929 +5.5 1.45934 +5.6 1.45942 +5.7 1.45952 +5.8 1.45965 +5.9 1.45980 +6.0 1.45996 +6.1 1.46015 +6.2 1.46036 +6.3 1.46058 +6.4 1.46082 +6.5 1.46107 +6.6 1.46133 +6.7 1.46160 +6.8 1.46187 +6.9 1.46214 +7.0 1.46234 +7.5 1.46360 +8.0 1.46495 +8.5 1.46608 +9.0 1.46694 +9.5 1.46756 +10.0 1.46799 diff --git a/H8_cc-pvdz/pes_orbital_energy_23.dat b/H8_cc-pvdz/pes_orbital_energy_23.dat new file mode 100644 index 0000000..f23b6c8 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_23.dat @@ -0,0 +1,73 @@ +1.0 2.19919 +1.1 1.75540 +1.2 1.61750 +1.3 1.56610 +1.4 1.52336 +1.5 1.48879 +1.6 1.46186 +1.7 1.44191 +1.75 1.43432 +1.8 1.42815 +1.85 1.42330 +1.9 1.41963 +1.95 1.41702 +2.0 1.41532 +2.05 1.41443 +2.1 1.41422 +2.15 1.39435 +2.2 1.35571 +2.25 1.31938 +2.3 1.30299 +2.4 1.31488 +2.5 1.32765 +2.6 1.34085 +2.7 1.35409 +2.8 1.36704 +2.9 1.37941 +3.0 1.39100 +3.1 1.40166 +3.2 1.40892 +3.3 1.41493 +3.4 1.42438 +3.5 1.43380 +3.6 1.43926 +3.7 1.44382 +3.8 1.44756 +3.9 1.45058 +4.0 1.45296 +4.1 1.45481 +4.2 1.45621 +4.3 1.45724 +4.4 1.45798 +4.5 1.45848 +4.6 1.45881 +4.7 1.45901 +4.8 1.45912 +4.9 1.45918 +5.0 1.45920 +5.1 1.45921 +5.2 1.45923 +5.3 1.45925 +5.4 1.45929 +5.5 1.45934 +5.6 1.45942 +5.7 1.45952 +5.8 1.45965 +5.9 1.45980 +6.0 1.45996 +6.1 1.46015 +6.2 1.46036 +6.3 1.46058 +6.4 1.46082 +6.5 1.46107 +6.6 1.46133 +6.7 1.46160 +6.8 1.46187 +6.9 1.46215 +7.0 1.46244 +7.5 1.46379 +8.0 1.46497 +8.5 1.46609 +9.0 1.46695 +9.5 1.46757 +10.0 1.46799 diff --git a/H8_cc-pvdz/pes_orbital_energy_24.dat b/H8_cc-pvdz/pes_orbital_energy_24.dat new file mode 100644 index 0000000..536926b --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_24.dat @@ -0,0 +1,73 @@ +1.0 2.19919 +1.1 2.07572 +1.2 1.96948 +1.3 1.87966 +1.4 1.72185 +1.5 1.55822 +1.6 1.46186 +1.7 1.44191 +1.75 1.43432 +1.8 1.42815 +1.85 1.42330 +1.9 1.41963 +1.95 1.41702 +2.0 1.41532 +2.05 1.41443 +2.1 1.41422 +2.15 1.41458 +2.2 1.41541 +2.25 1.41663 +2.3 1.41815 +2.4 1.42182 +2.5 1.41953 +2.6 1.37437 +2.7 1.35409 +2.8 1.36704 +2.9 1.37941 +3.0 1.39100 +3.1 1.40166 +3.2 1.41130 +3.3 1.41986 +3.4 1.42735 +3.5 1.43380 +3.6 1.43926 +3.7 1.44382 +3.8 1.44756 +3.9 1.45058 +4.0 1.45296 +4.1 1.45481 +4.2 1.45621 +4.3 1.45724 +4.4 1.45798 +4.5 1.45848 +4.6 1.45881 +4.7 1.45901 +4.8 1.45964 +4.9 1.45966 +5.0 1.45953 +5.1 1.45943 +5.2 1.45936 +5.3 1.45933 +5.4 1.45933 +5.5 1.45937 +5.6 1.45944 +5.7 1.45954 +5.8 1.45966 +5.9 1.45980 +6.0 1.45997 +6.1 1.46015 +6.2 1.46036 +6.3 1.46058 +6.4 1.46082 +6.5 1.46107 +6.6 1.46133 +6.7 1.46160 +6.8 1.46187 +6.9 1.46215 +7.0 1.46244 +7.5 1.46385 +8.0 1.46497 +8.5 1.46609 +9.0 1.46695 +9.5 1.46757 +10.0 1.46799 diff --git a/H8_cc-pvdz/pes_orbital_energy_25.dat b/H8_cc-pvdz/pes_orbital_energy_25.dat new file mode 100644 index 0000000..7633ead --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_25.dat @@ -0,0 +1,73 @@ +1.0 2.61824 +1.1 2.07572 +1.2 1.96948 +1.3 1.87966 +1.4 1.80550 +1.5 1.74575 +1.6 1.69872 +1.7 1.66243 +1.75 1.64764 +1.8 1.63475 +1.85 1.62349 +1.9 1.61364 +1.95 1.57221 +2.0 1.52421 +2.05 1.47858 +2.1 1.43530 +2.15 1.41458 +2.2 1.41541 +2.25 1.41663 +2.3 1.41815 +2.4 1.42182 +2.5 1.42597 +2.6 1.43028 +2.7 1.43453 +2.8 1.43856 +2.9 1.42664 +3.0 1.41325 +3.1 1.40785 +3.2 1.41130 +3.3 1.41986 +3.4 1.42735 +3.5 1.43591 +3.6 1.44829 +3.7 1.45887 +3.8 1.45955 +3.9 1.46002 +4.0 1.46033 +4.1 1.46049 +4.2 1.46054 +4.3 1.46051 +4.4 1.46042 +4.5 1.46029 +4.6 1.46013 +4.7 1.45997 +4.8 1.45981 +4.9 1.45966 +5.0 1.45953 +5.1 1.45943 +5.2 1.45936 +5.3 1.45933 +5.4 1.45933 +5.5 1.45937 +5.6 1.45944 +5.7 1.45954 +5.8 1.45966 +5.9 1.45980 +6.0 1.45997 +6.1 1.46015 +6.2 1.46036 +6.3 1.46058 +6.4 1.46082 +6.5 1.46107 +6.6 1.46133 +6.7 1.46160 +6.8 1.46187 +6.9 1.46215 +7.0 1.46244 +7.5 1.46385 +8.0 1.46513 +8.5 1.46619 +9.0 1.46701 +9.5 1.46760 +10.0 1.46801 diff --git a/H8_cc-pvdz/pes_orbital_energy_26.dat b/H8_cc-pvdz/pes_orbital_energy_26.dat new file mode 100644 index 0000000..278122c --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_26.dat @@ -0,0 +1,73 @@ +1.0 2.74732 +1.1 2.39173 +1.2 2.14168 +1.3 1.91850 +1.4 1.80550 +1.5 1.74575 +1.6 1.69872 +1.7 1.66243 +1.75 1.64764 +1.8 1.63475 +1.85 1.62349 +1.9 1.61364 +1.95 1.60498 +2.0 1.59731 +2.05 1.59046 +2.1 1.58427 +2.15 1.57862 +2.2 1.57339 +2.25 1.56851 +2.3 1.53627 +2.4 1.47346 +2.5 1.42597 +2.6 1.43028 +2.7 1.43453 +2.8 1.43856 +2.9 1.44229 +3.0 1.44565 +3.1 1.44863 +3.2 1.45122 +3.3 1.45342 +3.4 1.45526 +3.5 1.45676 +3.6 1.45795 +3.7 1.45887 +3.8 1.45955 +3.9 1.46002 +4.0 1.46033 +4.1 1.46049 +4.2 1.46054 +4.3 1.46051 +4.4 1.46042 +4.5 1.46029 +4.6 1.46013 +4.7 1.45997 +4.8 1.45981 +4.9 1.46155 +5.0 1.46272 +5.1 1.46235 +5.2 1.46201 +5.3 1.46174 +5.4 1.46153 +5.5 1.46137 +5.6 1.46127 +5.7 1.46122 +5.8 1.46121 +5.9 1.46124 +6.0 1.46130 +6.1 1.46140 +6.2 1.46153 +6.3 1.46151 +6.4 1.46152 +6.5 1.46158 +6.6 1.46167 +6.7 1.46180 +6.8 1.46196 +6.9 1.46215 +7.0 1.46244 +7.5 1.46385 +8.0 1.46513 +8.5 1.46619 +9.0 1.46701 +9.5 1.46760 +10.0 1.46801 diff --git a/H8_cc-pvdz/pes_orbital_energy_27.dat b/H8_cc-pvdz/pes_orbital_energy_27.dat new file mode 100644 index 0000000..b689a4f --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_27.dat @@ -0,0 +1,73 @@ +1.0 2.74732 +1.1 2.56219 +1.2 2.40306 +1.3 2.27034 +1.4 2.16208 +1.5 2.07467 +1.6 1.98346 +1.7 1.85010 +1.75 1.78897 +1.8 1.73085 +1.85 1.67545 +1.9 1.62260 +1.95 1.60498 +2.0 1.59731 +2.05 1.59046 +2.1 1.58427 +2.15 1.57862 +2.2 1.57339 +2.25 1.56851 +2.3 1.56389 +2.4 1.55523 +2.5 1.54712 +2.6 1.52745 +2.7 1.48268 +2.8 1.44939 +2.9 1.44229 +3.0 1.44565 +3.1 1.44863 +3.2 1.45122 +3.3 1.45342 +3.4 1.45526 +3.5 1.45676 +3.6 1.45795 +3.7 1.46055 +3.8 1.47192 +3.9 1.47526 +4.0 1.47313 +4.1 1.47129 +4.2 1.46969 +4.3 1.46831 +4.4 1.46712 +4.5 1.46610 +4.6 1.46521 +4.7 1.46445 +4.8 1.46380 +4.9 1.46323 +5.0 1.46275 +5.1 1.46235 +5.2 1.46201 +5.3 1.46174 +5.4 1.46153 +5.5 1.46137 +5.6 1.46127 +5.7 1.46122 +5.8 1.46121 +5.9 1.46124 +6.0 1.46130 +6.1 1.46140 +6.2 1.46153 +6.3 1.46169 +6.4 1.46187 +6.5 1.46207 +6.6 1.46229 +6.7 1.46252 +6.8 1.46276 +6.9 1.46291 +7.0 1.46297 +7.5 1.46385 +8.0 1.46513 +8.5 1.46619 +9.0 1.46701 +9.5 1.46760 +10.0 1.46801 diff --git a/H8_cc-pvdz/pes_orbital_energy_28.dat b/H8_cc-pvdz/pes_orbital_energy_28.dat new file mode 100644 index 0000000..03777c0 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_28.dat @@ -0,0 +1,73 @@ +1.0 3.46714 +1.1 2.56219 +1.2 2.40306 +1.3 2.27034 +1.4 2.16208 +1.5 2.07467 +1.6 2.00396 +1.7 1.94600 +1.75 1.92072 +1.8 1.89743 +1.85 1.87583 +1.9 1.85566 +1.95 1.83153 +2.0 1.78120 +2.05 1.73393 +2.1 1.68944 +2.15 1.64756 +2.2 1.60812 +2.25 1.57105 +2.3 1.56389 +2.4 1.55523 +2.5 1.54712 +2.6 1.53940 +2.7 1.53201 +2.8 1.52496 +2.9 1.51827 +3.0 1.51198 +3.1 1.50611 +3.2 1.50070 +3.3 1.49576 +3.4 1.49129 +3.5 1.48726 +3.6 1.48368 +3.7 1.48050 +3.8 1.47771 +3.9 1.47526 +4.0 1.47313 +4.1 1.47129 +4.2 1.46969 +4.3 1.46831 +4.4 1.46712 +4.5 1.46610 +4.6 1.46521 +4.7 1.46445 +4.8 1.46380 +4.9 1.46323 +5.0 1.46275 +5.1 1.46332 +5.2 1.46280 +5.3 1.46238 +5.4 1.46206 +5.5 1.46181 +5.6 1.46164 +5.7 1.46153 +5.8 1.46147 +5.9 1.46146 +6.0 1.46150 +6.1 1.46158 +6.2 1.46154 +6.3 1.46169 +6.4 1.46187 +6.5 1.46207 +6.6 1.46229 +6.7 1.46252 +6.8 1.46276 +6.9 1.46301 +7.0 1.46327 +7.5 1.46388 +8.0 1.46513 +8.5 1.46619 +9.0 1.46701 +9.5 1.46760 +10.0 1.46801 diff --git a/H8_cc-pvdz/pes_orbital_energy_3.dat b/H8_cc-pvdz/pes_orbital_energy_3.dat new file mode 100644 index 0000000..9b18e10 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_3.dat @@ -0,0 +1,73 @@ +1.0 -0.63737 +1.1 -0.61806 +1.2 -0.60139 +1.3 -0.58665 +1.4 -0.57317 +1.5 -0.56058 +1.6 -0.54864 +1.7 -0.53722 +1.75 -0.53168 +1.8 -0.52626 +1.85 -0.52094 +1.9 -0.51572 +1.95 -0.51061 +2.0 -0.50560 +2.05 -0.50068 +2.1 -0.49587 +2.15 -0.49116 +2.2 -0.48655 +2.25 -0.48203 +2.3 -0.47762 +2.4 -0.46906 +2.5 -0.46088 +2.6 -0.45305 +2.7 -0.44556 +2.8 -0.43840 +2.9 -0.43154 +3.0 -0.42498 +3.1 -0.41870 +3.2 -0.41267 +3.3 -0.40689 +3.4 -0.40134 +3.5 -0.39601 +3.6 -0.39089 +3.7 -0.38598 +3.8 -0.38125 +3.9 -0.37670 +4.0 -0.37233 +4.1 -0.36813 +4.2 -0.36409 +4.3 -0.36020 +4.4 -0.35646 +4.5 -0.35287 +4.6 -0.34940 +4.7 -0.34607 +4.8 -0.34287 +4.9 -0.33978 +5.0 -0.33680 +5.1 -0.33394 +5.2 -0.33118 +5.3 -0.32852 +5.4 -0.32595 +5.5 -0.32348 +5.6 -0.32109 +5.7 -0.31879 +5.8 -0.31657 +5.9 -0.31442 +6.0 -0.31235 +6.1 -0.31035 +6.2 -0.30842 +6.3 -0.30656 +6.4 -0.30476 +6.5 -0.30302 +6.6 -0.30134 +6.7 -0.29971 +6.8 -0.29815 +6.9 -0.29663 +7.0 -0.29517 +7.5 -0.28856 +8.0 -0.28300 +8.5 -0.27830 +9.0 -0.27432 +9.5 -0.27090 +10.0 -0.26795 diff --git a/H8_cc-pvdz/pes_orbital_energy_4.dat b/H8_cc-pvdz/pes_orbital_energy_4.dat new file mode 100644 index 0000000..28a15a9 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_4.dat @@ -0,0 +1,73 @@ +1.0 -0.22189 +1.1 -0.25362 +1.2 -0.27957 +1.3 -0.30060 +1.4 -0.31730 +1.5 -0.33032 +1.6 -0.34035 +1.7 -0.34793 +1.75 -0.35096 +1.8 -0.35353 +1.85 -0.35571 +1.9 -0.35752 +1.95 -0.35901 +2.0 -0.36020 +2.05 -0.36113 +2.1 -0.36183 +2.15 -0.36231 +2.2 -0.36261 +2.25 -0.36275 +2.3 -0.36274 +2.4 -0.36233 +2.5 -0.36152 +2.6 -0.36040 +2.7 -0.35902 +2.8 -0.35745 +2.9 -0.35573 +3.0 -0.35390 +3.1 -0.35197 +3.2 -0.34997 +3.3 -0.34791 +3.4 -0.34582 +3.5 -0.34371 +3.6 -0.34158 +3.7 -0.33945 +3.8 -0.33734 +3.9 -0.33524 +4.0 -0.33316 +4.1 -0.33112 +4.2 -0.32911 +4.3 -0.32713 +4.4 -0.32520 +4.5 -0.32331 +4.6 -0.32147 +4.7 -0.31967 +4.8 -0.31791 +4.9 -0.31620 +5.0 -0.31453 +5.1 -0.31290 +5.2 -0.31132 +5.3 -0.30978 +5.4 -0.30828 +5.5 -0.30682 +5.6 -0.30539 +5.7 -0.30401 +5.8 -0.30266 +5.9 -0.30134 +6.0 -0.30006 +6.1 -0.29881 +6.2 -0.29759 +6.3 -0.29640 +6.4 -0.29524 +6.5 -0.29411 +6.6 -0.29300 +6.7 -0.29192 +6.8 -0.29087 +6.9 -0.28984 +7.0 -0.28884 +7.5 -0.28417 +8.0 -0.28001 +8.5 -0.27632 +9.0 -0.27303 +9.5 -0.27009 +10.0 -0.26745 diff --git a/H8_cc-pvdz/pes_orbital_energy_5.dat b/H8_cc-pvdz/pes_orbital_energy_5.dat new file mode 100644 index 0000000..a0212e8 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_5.dat @@ -0,0 +1,73 @@ +1.0 0.23242 +1.1 0.22544 +1.2 0.21101 +1.3 0.19003 +1.4 0.16457 +1.5 0.13703 +1.6 0.10948 +1.7 0.08330 +1.75 0.07095 +1.8 0.05917 +1.85 0.04797 +1.9 0.03735 +1.95 0.02732 +2.0 0.01786 +2.05 0.00894 +2.1 0.00054 +2.15 -0.00737 +2.2 -0.01480 +2.25 -0.02180 +2.3 -0.02838 +2.4 -0.04040 +2.5 -0.05106 +2.6 -0.06053 +2.7 -0.06895 +2.8 -0.07646 +2.9 -0.08316 +3.0 -0.08915 +3.1 -0.09451 +3.2 -0.09931 +3.3 -0.10362 +3.4 -0.10748 +3.5 -0.11096 +3.6 -0.11409 +3.7 -0.11692 +3.8 -0.11947 +3.9 -0.12180 +4.0 -0.12391 +4.1 -0.12584 +4.2 -0.12761 +4.3 -0.12924 +4.4 -0.13075 +4.5 -0.13215 +4.6 -0.13346 +4.7 -0.13469 +4.8 -0.13585 +4.9 -0.13694 +5.0 -0.13798 +5.1 -0.13897 +5.2 -0.13992 +5.3 -0.14083 +5.4 -0.14171 +5.5 -0.14256 +5.6 -0.14337 +5.7 -0.14417 +5.8 -0.14494 +5.9 -0.14569 +6.0 -0.14642 +6.1 -0.14713 +6.2 -0.14782 +6.3 -0.14850 +6.4 -0.14917 +6.5 -0.14982 +6.6 -0.15045 +6.7 -0.15108 +6.8 -0.15169 +6.9 -0.15230 +7.0 -0.15289 +7.5 -0.15573 +8.0 -0.15841 +8.5 -0.16096 +9.0 -0.16342 +9.5 -0.16578 +10.0 -0.16804 diff --git a/H8_cc-pvdz/pes_orbital_energy_6.dat b/H8_cc-pvdz/pes_orbital_energy_6.dat new file mode 100644 index 0000000..e0061b1 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_6.dat @@ -0,0 +1,73 @@ +1.0 0.34903 +1.1 0.30907 +1.2 0.30432 +1.3 0.29821 +1.4 0.28989 +1.5 0.27881 +1.6 0.26456 +1.7 0.24694 +1.75 0.23698 +1.8 0.22638 +1.85 0.21529 +1.9 0.20386 +1.95 0.19224 +2.0 0.18057 +2.05 0.16895 +2.1 0.15748 +2.15 0.14623 +2.2 0.13527 +2.25 0.12462 +2.3 0.11432 +2.4 0.09480 +2.5 0.07676 +2.6 0.06015 +2.7 0.04490 +2.8 0.03092 +2.9 0.01811 +3.0 0.00636 +3.1 -0.00440 +3.2 -0.01429 +3.3 -0.02337 +3.4 -0.03172 +3.5 -0.03942 +3.6 -0.04653 +3.7 -0.05311 +3.8 -0.05922 +3.9 -0.06491 +4.0 -0.07021 +4.1 -0.07516 +4.2 -0.07981 +4.3 -0.08418 +4.4 -0.08829 +4.5 -0.09217 +4.6 -0.09583 +4.7 -0.09930 +4.8 -0.10259 +4.9 -0.10570 +5.0 -0.10867 +5.1 -0.11148 +5.2 -0.11415 +5.3 -0.11670 +5.4 -0.11912 +5.5 -0.12143 +5.6 -0.12363 +5.7 -0.12573 +5.8 -0.12772 +5.9 -0.12963 +6.0 -0.13144 +6.1 -0.13318 +6.2 -0.13483 +6.3 -0.13641 +6.4 -0.13792 +6.5 -0.13937 +6.6 -0.14075 +6.7 -0.14207 +6.8 -0.14333 +6.9 -0.14454 +7.0 -0.14570 +7.5 -0.15086 +8.0 -0.15516 +8.5 -0.15884 +9.0 -0.16206 +9.5 -0.16493 +10.0 -0.16752 diff --git a/H8_cc-pvdz/pes_orbital_energy_7.dat b/H8_cc-pvdz/pes_orbital_energy_7.dat new file mode 100644 index 0000000..3ebdd95 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_7.dat @@ -0,0 +1,73 @@ +1.0 0.35531 +1.1 0.37176 +1.2 0.39252 +1.3 0.41128 +1.4 0.42665 +1.5 0.42402 +1.6 0.40846 +1.7 0.39277 +1.75 0.38471 +1.8 0.37626 +1.85 0.36729 +1.9 0.35769 +1.95 0.34745 +2.0 0.33655 +2.05 0.32507 +2.1 0.31310 +2.15 0.30074 +2.2 0.28812 +2.25 0.27535 +2.3 0.26255 +2.4 0.23719 +2.5 0.21262 +2.6 0.18918 +2.7 0.16706 +2.8 0.14633 +2.9 0.12697 +3.0 0.10896 +3.1 0.09221 +3.2 0.07666 +3.3 0.06220 +3.4 0.04876 +3.5 0.03625 +3.6 0.02460 +3.7 0.01372 +3.8 0.00356 +3.9 -0.00594 +4.0 -0.01484 +4.1 -0.02320 +4.2 -0.03104 +4.3 -0.03842 +4.4 -0.04536 +4.5 -0.05190 +4.6 -0.05807 +4.7 -0.06388 +4.8 -0.06938 +4.9 -0.07457 +5.0 -0.07947 +5.1 -0.08412 +5.2 -0.08851 +5.3 -0.09266 +5.4 -0.09660 +5.5 -0.10033 +5.6 -0.10386 +5.7 -0.10721 +5.8 -0.11038 +5.9 -0.11340 +6.0 -0.11625 +6.1 -0.11896 +6.2 -0.12154 +6.3 -0.12398 +6.4 -0.12631 +6.5 -0.12851 +6.6 -0.13061 +6.7 -0.13261 +6.8 -0.13450 +6.9 -0.13631 +7.0 -0.13803 +7.5 -0.14552 +8.0 -0.15152 +8.5 -0.15641 +9.0 -0.16048 +9.5 -0.16392 +10.0 -0.16690 diff --git a/H8_cc-pvdz/pes_orbital_energy_8.dat b/H8_cc-pvdz/pes_orbital_energy_8.dat new file mode 100644 index 0000000..5a043f7 --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_8.dat @@ -0,0 +1,73 @@ +1.0 0.52450 +1.1 0.51266 +1.2 0.51841 +1.3 0.48245 +1.4 0.45582 +1.5 0.45318 +1.6 0.46720 +1.7 0.48244 +1.75 0.49001 +1.8 0.49750 +1.85 0.50488 +1.9 0.50622 +1.95 0.49744 +2.0 0.48880 +2.05 0.48000 +2.1 0.47070 +2.15 0.46060 +2.2 0.44945 +2.25 0.43713 +2.3 0.42365 +2.4 0.39373 +2.5 0.36139 +2.6 0.32844 +2.7 0.29619 +2.8 0.26539 +2.9 0.23643 +3.0 0.20941 +3.1 0.18435 +3.2 0.16116 +3.3 0.13973 +3.4 0.11993 +3.5 0.10164 +3.6 0.08472 +3.7 0.06906 +3.8 0.05454 +3.9 0.04107 +4.0 0.02856 +4.1 0.01692 +4.2 0.00607 +4.3 -0.00405 +4.4 -0.01350 +4.5 -0.02233 +4.6 -0.03059 +4.7 -0.03834 +4.8 -0.04560 +4.9 -0.05242 +5.0 -0.05883 +5.1 -0.06485 +5.2 -0.07053 +5.3 -0.07587 +5.4 -0.08090 +5.5 -0.08564 +5.6 -0.09012 +5.7 -0.09435 +5.8 -0.09835 +5.9 -0.10212 +6.0 -0.10570 +6.1 -0.10908 +6.2 -0.11228 +6.3 -0.11531 +6.4 -0.11818 +6.5 -0.12090 +6.6 -0.12348 +6.7 -0.12593 +6.8 -0.12826 +6.9 -0.13047 +7.0 -0.13257 +7.5 -0.14165 +8.0 -0.14882 +8.5 -0.15457 +9.0 -0.15926 +9.5 -0.16314 +10.0 -0.16641 diff --git a/H8_cc-pvdz/pes_orbital_energy_9.dat b/H8_cc-pvdz/pes_orbital_energy_9.dat new file mode 100644 index 0000000..3d3039b --- /dev/null +++ b/H8_cc-pvdz/pes_orbital_energy_9.dat @@ -0,0 +1,73 @@ +1.0 0.58249 +1.1 0.55578 +1.2 0.52038 +1.3 0.52894 +1.4 0.53688 +1.5 0.54316 +1.6 0.54686 +1.7 0.54210 +1.75 0.53433 +1.8 0.52491 +1.85 0.51537 +1.9 0.51217 +1.95 0.51935 +2.0 0.52644 +2.05 0.53342 +2.1 0.54032 +2.15 0.54712 +2.2 0.55385 +2.25 0.56049 +2.3 0.56706 +2.4 0.57997 +2.5 0.59253 +2.6 0.60462 +2.7 0.61605 +2.8 0.62657 +2.9 0.63585 +3.0 0.64361 +3.1 0.64970 +3.2 0.65414 +3.3 0.65709 +3.4 0.65874 +3.5 0.65921 +3.6 0.65830 +3.7 0.65655 +3.8 0.65430 +3.9 0.65110 +4.0 0.64742 +4.1 0.64369 +4.2 0.64019 +4.3 0.63711 +4.4 0.63328 +4.5 0.62921 +4.6 0.62547 +4.7 0.62116 +4.8 0.61628 +4.9 0.61178 +5.0 0.60700 +5.1 0.60155 +5.2 0.59595 +5.3 0.59075 +5.4 0.58600 +5.5 0.58172 +5.6 0.57793 +5.7 0.57462 +5.8 0.57181 +5.9 0.56947 +6.0 0.56761 +6.1 0.56619 +6.2 0.56521 +6.3 0.56463 +6.4 0.56444 +6.5 0.56461 +6.6 0.56512 +6.7 0.56592 +6.8 0.56700 +6.9 0.56832 +7.0 0.56985 +7.5 0.57974 +8.0 0.59109 +8.5 0.60167 +9.0 0.61034 +9.5 0.61681 +10.0 0.62129 diff --git a/H8_cc-pvdz/pes_rhf.dat b/H8_cc-pvdz/pes_rhf.dat new file mode 100644 index 0000000..a40b9bd --- /dev/null +++ b/H8_cc-pvdz/pes_rhf.dat @@ -0,0 +1,73 @@ +1.0 -3.28662556892 +1.1 -3.64599027413 +1.2 -3.89329811221 +1.3 -4.06188860687 +1.4 -4.17428278505 +1.5 -4.24610427501 +1.6 -4.28822586746 +1.7 -4.30839318128 +1.75 -4.31209024326 +1.8 -4.31231641147 +1.85 -4.30956153025 +1.9 -4.30424835150 +1.95 -4.29674198348 +2.0 -4.28735811993 +2.05 -4.27637012331 +2.1 -4.26401507439 +2.15 -4.25049891927 +2.2 -4.23600084434 +2.25 -4.22067699966 +2.3 -4.20466367496 +2.4 -4.17103034751 +2.5 -4.13588787994 +2.6 -4.09984342904 +2.7 -4.06336803140 +2.8 -4.02682825190 +2.9 -3.99050899497 +3.0 -3.95463015734 +3.1 -3.91935919821 +3.2 -3.88482106765 +3.3 -3.85110636961 +3.4 -3.81827822704 +3.5 -3.78637807583 +3.6 -3.75543050518 +3.7 -3.72544722991 +3.8 -3.69643028280 +3.9 -3.66837452494 +4.0 -3.64126957764 +4.1 -3.61510127841 +4.2 -3.58985275583 +4.3 -3.56550520758 +4.4 -3.54203845383 +4.5 -3.51943132624 +4.6 -3.49766194206 +4.7 -3.47670790202 +4.8 -3.45654644144 +4.9 -3.43715455539 +5.0 -3.41850911087 +5.1 -3.40058695320 +5.2 -3.38336500864 +5.3 -3.36682038248 +5.4 -3.35093045002 +5.5 -3.33567293739 +5.6 -3.32102598970 +5.7 -3.30696822467 +5.8 -3.29347877137 +5.9 -3.28053729453 +6.0 -3.26812400600 +6.1 -3.25621966520 +6.2 -3.24480557123 +6.3 -3.23386354883 +6.4 -3.22337593057 +6.5 -3.21332553717 +6.6 -3.20369565769 +6.7 -3.19447003061 +6.8 -3.18563282685 +6.9 -3.17716863511 +7.0 -3.16906244981 +7.5 -3.13340384871 +8.0 -3.10466759696 +8.5 -3.08141150175 +9.0 -3.06243280416 +9.5 -3.04675840333 +10.0 -3.03362187518 diff --git a/HF_cc-pvdz/pes_CISD.dat b/HF_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..55164c4 --- /dev/null +++ b/HF_cc-pvdz/pes_CISD.dat @@ -0,0 +1,54 @@ +0.5 -99.50814270 +0.55 -99.76254856 +0.6 -99.93356150 +0.65 -100.04769457 +0.7 -100.12260149 +0.75 -100.17020832 +0.8 -100.19870099 +0.85 -100.21378312 +0.9 -100.21947421 +0.95 -100.21862522 +1.0 -100.21326444 +1.05 -100.20483997 +1.1 -100.19439045 +1.15 -100.18266670 +1.2 -100.17021618 +1.25 -100.15743972 +1.3 -100.14463113 +1.35 -100.13200299 +1.4 -100.11970674 +1.45 -100.10784579 +1.5 -100.09648892 +1.6 -100.07543416 +1.7 -100.05667951 +1.8 -100.04019983 +1.9 -100.02588754 +2.0 -100.01358590 +2.1 -100.00310338 +2.2 -99.99423212 +2.3 -99.98675958 +2.4 -99.98048569 +2.5 -99.97522934 +2.6 -99.97083099 +2.7 -99.96715541 +2.8 -99.96408534 +2.9 -99.96152092 +3.0 -99.95937931 +3.5 -99.95288982 +4.0 -99.95016160 +4.5 -99.94903415 +5.0 -99.94860691 +5.5 -99.94845830 +6.0 -99.94840252 +6.5 -99.94837506 +7.0 -99.94835585 +7.5 -99.94834017 +8.0 -99.94832678 +8.5 -99.94831447 +9.0 -99.94830399 +9.5 -99.94829450 +10.0 -99.94828590 +10.5 -99.94827668 +11.0 -99.94827043 +11.5 -99.94826388 +12.0 -99.94825766 diff --git a/HF_cc-pvdz/pes_CISDT.dat b/HF_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..aaab5c5 --- /dev/null +++ b/HF_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,54 @@ +0.5 -99.50950883 +0.55 -99.76393796 +0.6 -99.93498316 +0.65 -100.04915751 +0.7 -100.12411393 +0.75 -100.17177871 +0.8 -100.20033767 +0.85 -100.21549464 +0.9 -100.22126999 +0.95 -100.22051564 +1.0 -100.21526198 +1.05 -100.20695905 +1.1 -100.19664830 +1.15 -100.18508383 +1.2 -100.17281672 +1.25 -100.16025179 +1.3 -100.14768699 +1.35 -100.13533899 +1.4 -100.12336347 +1.45 -100.11186814 +1.5 -100.10092553 +1.6 -100.08085902 +1.7 -100.06332039 +1.8 -100.04828868 +1.9 -100.03563938 +2.0 -100.02517474 +2.1 -100.01664420 +2.2 -100.00976847 +2.3 -100.00426782 +2.4 -99.99988345 +2.5 -99.99639301 +2.6 -99.99361178 +2.7 -99.99139112 +2.8 -99.98961192 +2.9 -99.98817986 +3.0 -99.98702069 +3.5 -99.98367985 +4.0 -99.98224723 +4.5 -99.98151605 +5.0 -99.98108757 +5.5 -99.98080286 +6.0 -99.98059297 +6.5 -99.98042622 +7.0 -99.98028830 +7.5 -99.98017175 +8.0 -99.98007210 +8.5 -99.97998525 +9.0 -99.97990936 +9.5 -99.97984237 +10.0 -99.97978284 +10.5 -99.97973009 +11.0 -99.97968186 +11.5 -99.97963823 +12.0 -99.97959892 diff --git a/HF_cc-pvdz/pes_CISDTQ.dat b/HF_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..d4a0bd3 --- /dev/null +++ b/HF_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,54 @@ +0.5 -99.51410816 +0.55 -99.76878330 +0.6 -99.94007629 +0.65 -100.05450145 +0.7 -100.12971426 +0.75 -100.17764291 +0.8 -100.20647470 +0.85 -100.22191455 +0.9 -100.22798382 +0.95 -100.22753585 +1.0 -100.22260318 +1.05 -100.21463921 +1.1 -100.20468956 +1.15 -100.19351161 +1.2 -100.18166793 +1.25 -100.16956394 +1.3 -100.15750581 +1.35 -100.14571656 +1.4 -100.13435740 +1.45 -100.12354091 +1.5 -100.11334330 +1.6 -100.09497207 +1.7 -100.07939532 +1.8 -100.06655466 +1.9 -100.05625660 +2.0 -100.04821326 +2.1 -100.04207797 +2.2 -100.03748729 +2.3 -100.03409945 +2.4 -100.03162058 +2.5 -100.02981537 +2.6 -100.02850353 +2.7 -100.02755137 +2.8 -100.02685995 +2.9 -100.02635711 +3.0 -100.02599054 +3.5 -100.02518654 +4.0 -100.02499477 +4.5 -100.02495094 +5.0 -100.02494673 +5.5 -100.02495222 +6.0 -100.02495925 +6.5 -100.02496569 +7.0 -100.02497123 +7.5 -100.02497599 +8.0 -100.02498015 +8.5 -100.02498370 +9.0 -100.02498682 +9.5 -100.02498955 +10.0 -100.02499207 +10.5 -100.02499424 +11.0 -100.02499629 +11.5 -100.02499809 +12.0 -100.02499978 diff --git a/HF_cc-pvdz/pes_locCIo1.5.dat b/HF_cc-pvdz/pes_locCIo1.5.dat new file mode 100644 index 0000000..feae5c1 --- /dev/null +++ b/HF_cc-pvdz/pes_locCIo1.5.dat @@ -0,0 +1,42 @@ +0.5 -99.40796488 +0.55 -99.66128712 +0.6 -99.83090543 +0.65 -99.94393039 +0.7 -100.02691156 +0.75 -100.06640883 +0.8 -100.10239994 +0.85 -100.10944879 +0.9 -100.11386093 +0.95 -100.11272607 +1.0 -100.11509656 +1.05 -100.10253728 +1.1 -100.09886080 +1.15 -100.07967735 +1.2 -100.07559346 +1.25 -100.06251947 +1.3 -100.04953643 +1.35 -100.03716801 +1.4 -100.02490270 +1.45 -100.01402021 +1.5 -100.00264210 +1.6 -99.98211302 +1.7 -99.96440653 +1.8 -99.94069626 +1.9 -99.92717264 +2.0 -99.92338808 +2.1 -99.91378171 +2.2 -99.90010516 +2.3 -99.89401747 +2.4 -99.89136993 +2.5 -99.88783705 +2.6 -99.88693769 +2.7 -99.88601691 +2.8 -99.88592360 +2.9 -99.88565102 +3.0 -99.88593857 +3.5 -99.89210506 +4.0 -99.89361672 +4.5 -99.89277500 +5.0 -99.89727628 +5.5 -99.89678571 +6.0 -99.89927844 diff --git a/HF_cc-pvdz/pes_locCIo1.dat b/HF_cc-pvdz/pes_locCIo1.dat new file mode 100644 index 0000000..e48dd17 --- /dev/null +++ b/HF_cc-pvdz/pes_locCIo1.dat @@ -0,0 +1,42 @@ +0.5 -99.36905023 +0.55 -99.62204693 +0.6 -99.79238136 +0.65 -99.90567358 +0.7 -99.97021125 +0.75 -100.02490517 +0.8 -100.04387143 +0.85 -100.06613398 +0.9 -100.07198655 +0.95 -100.07086627 +1.0 -100.05614377 +1.05 -100.05104819 +1.1 -100.03199313 +1.15 -100.02699078 +1.2 -100.00406908 +1.25 -99.99006222 +1.3 -99.97591355 +1.35 -99.96119593 +1.4 -99.94702619 +1.45 -99.93211517 +1.5 -99.91871849 +1.6 -99.89267518 +1.7 -99.86805915 +1.8 -99.85550022 +1.9 -99.83594031 +2.0 -99.80913928 +2.1 -99.79414931 +2.2 -99.78921697 +2.3 -99.77883022 +2.4 -99.76772057 +2.5 -99.76147075 +2.6 -99.75462395 +2.7 -99.75049996 +2.8 -99.74743225 +2.9 -99.74663128 +3.0 -99.74652178 +3.5 -99.75267328 +4.0 -99.77258946 +4.5 -99.79364898 +5.0 -99.80374851 +5.5 -99.81704249 +6.0 -99.82395504 diff --git a/HF_cc-pvdz/pes_locCIo2.5.dat b/HF_cc-pvdz/pes_locCIo2.5.dat new file mode 100644 index 0000000..a65e0a5 --- /dev/null +++ b/HF_cc-pvdz/pes_locCIo2.5.dat @@ -0,0 +1,43 @@ +0.5 -99.51009493 +0.55 -99.76458093 +0.6 -99.93568400 +0.65 -100.04991348 +0.7 -100.12492644 +0.75 -100.17265679 +0.8 -100.20125634 +0.85 -100.21651454 +0.9 -100.22238067 +0.95 -100.22173185 +1.0 -100.21653795 +1.05 -100.20837239 +1.1 -100.19811165 +1.15 -100.18675412 +1.2 -100.17450460 +1.25 -100.16207379 +1.3 -100.14967332 +1.35 -100.13746318 +1.4 -100.12565864 +1.45 -100.11431502 +1.5 -100.10357046 +1.6 -100.08392554 +1.7 -100.06683913 +1.8 -100.05288807 +1.9 -100.04089340 +2.0 -100.03065304 +2.1 -100.02296893 +2.2 -100.01718419 +2.3 -100.01246898 +2.4 -100.00885394 +2.5 -100.00606362 +2.6 -100.00523380 +2.7 -100.00241268 +2.8 -100.00128305 +2.9 -100.00031459 +3.0 -99.99965145 +3.5 -100.00038425 +4.0 -99.99983211 +4.5 -99.99806260 +5.0 -100.00032887 +5.5 -99.99930543 +6.0 -100.00080878 + diff --git a/HF_cc-pvdz/pes_locCIo2.dat b/HF_cc-pvdz/pes_locCIo2.dat new file mode 100644 index 0000000..14efe58 --- /dev/null +++ b/HF_cc-pvdz/pes_locCIo2.dat @@ -0,0 +1,42 @@ +0.5 -99.50889656 +0.55 -99.76332693 +0.6 -99.93437591 +0.65 -100.04854225 +0.7 -100.12334027 +0.75 -100.17110324 +0.8 -100.19950712 +0.85 -100.21475223 +0.9 -100.22052101 +0.95 -100.21980143 +1.0 -100.21436234 +1.05 -100.20608781 +1.1 -100.19556325 +1.15 -100.18406703 +1.2 -100.17149954 +1.25 -100.15878557 +1.3 -100.14608212 +1.35 -100.13351495 +1.4 -100.12131691 +1.45 -100.10953421 +1.5 -100.09829932 +1.6 -100.07751552 +1.7 -100.05907392 +1.8 -100.04352251 +1.9 -100.02984849 +2.0 -100.01755696 +2.1 -100.00784649 +2.2 -100.00075182 +2.3 -99.99449829 +2.4 -99.98915507 +2.5 -99.98528096 +2.6 -99.98192509 +2.7 -99.97939916 +2.8 -99.97725180 +2.9 -99.97584989 +3.0 -99.97461796 +3.5 -99.96855916 +4.0 -99.96866916 +4.5 -99.97133231 +5.0 -99.96916612 +5.5 -99.97104246 +6.0 -99.96978679 diff --git a/HF_cc-pvdz/pes_ooCISD.dat b/HF_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..3a9c634 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,42 @@ +0.5 -99.50839472 +0.55 -99.76279349 +0.6 -99.93380353 +0.65 -100.04793715 +0.7 -100.12284730 +0.75 -100.17045976 +0.8 -100.19895981 +0.85 -100.21405098 +0.9 -100.21975274 +0.95 -100.21891629 +1.0 -100.21357082 +1.05 -100.20516510 +1.1 -100.19473900 +1.15 -100.18304486 +1.2 -100.17063165 +1.25 -100.15790219 +1.3 -100.14515188 +1.35 -100.13259523 +1.4 -100.12038502 +1.45 -100.10862664 +1.5 -100.09738957 +1.6 -100.07663053 +1.7 -100.05824742 +1.8 -100.04221239 +1.9 -100.02840897 +2.0 -100.01666540 +2.1 -100.00677244 +2.2 -99.99850083 +2.3 -99.99162008 +2.4 -99.98591402 +2.5 -99.98119003 +2.6 -99.97728194 +2.7 -99.97404893 +2.8 -99.97137274 +2.9 -99.96915460 +3.0 -99.96731244 +3.5 -99.96175503 +4.0 -99.95933802 +4.5 -99.95820632 +5.0 -99.95764033 +5.5 -99.95732065 +6.0 -99.95710697 diff --git a/HF_cc-pvdz/pes_ooCISDT.dat b/HF_cc-pvdz/pes_ooCISDT.dat new file mode 100644 index 0000000..f524bfe --- /dev/null +++ b/HF_cc-pvdz/pes_ooCISDT.dat @@ -0,0 +1,42 @@ +0.5 -99.51220852 +0.55 -99.76680730 +0.6 -99.93803357 +0.65 -100.05238589 +0.7 -100.12752355 +0.75 -100.17537432 +0.8 -100.20412529 +0.85 -100.21948164 +0.9 -100.22546514 +0.95 -100.22493042 +1.0 -100.21990882 +1.05 -100.21185481 +1.1 -100.20181622 +1.15 -100.19055305 +1.2 -100.17862377 +1.25 -100.16644202 +1.3 -100.15431411 +1.35 -100.14246612 +1.4 -100.13155221 +1.45 -100.12070017 +1.5 -100.11047834 +1.6 -100.09209283 +1.7 -100.07654383 +1.8 -100.06376715 +1.9 -100.05356120 +2.0 -100.04562830 +2.1 -100.03961230 +2.2 -100.03514123 +2.3 -100.03186721 +2.4 -100.02949294 +2.5 -100.02778128 +2.6 -100.02673305 +2.7 -100.02586093 +2.8 -100.02489018 +2.9 -100.02478896 +3.0 -100.02446880 +3.5 -100.02380441 +4.0 -100.02366771 +4.5 -100.02364021 +5.0 -100.02312692 +5.5 -100.02363463 +6.0 -100.02343374 diff --git a/HF_cc-pvdz/pes_ooCISDTQ.dat b/HF_cc-pvdz/pes_ooCISDTQ.dat new file mode 100644 index 0000000..6240e41 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCISDTQ.dat @@ -0,0 +1,2 @@ +0.5 -99.51413187 +0.55 -99.76880652 diff --git a/HF_cc-pvdz/pes_ooCISDT_1.dat b/HF_cc-pvdz/pes_ooCISDT_1.dat new file mode 100644 index 0000000..26ccd45 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCISDT_1.dat @@ -0,0 +1,42 @@ +0.5 -99.51217173 +0.55 -99.76676670 +0.6 -99.93797899 +0.65 -100.05232239 +0.7 -100.12745134 +0.75 -100.17529362 +0.8 -100.20403649 +0.85 -100.21938502 +0.9 -100.22536098 +0.95 -100.22481830 +1.0 -100.21979003 +1.05 -100.21173351 +1.1 -100.20168986 +1.15 -100.19042216 +1.2 -100.17848883 +1.25 -100.16630013 +1.3 -100.15417132 +1.35 -100.14231951 +1.4 -100.13140113 +1.45 -100.12054552 +1.5 -100.11032040 +1.6 -100.09192834 +1.7 -100.07637322 +1.8 -100.06359093 +1.9 -100.05337998 +2.0 -100.04544304 +2.1 -100.03942375 +2.2 -100.03495027 +2.3 -100.03167468 +2.4 -100.02929924 +2.5 -100.02758678 +2.6 -100.02635671 +2.7 -100.02547555 +2.8 -100.02484525 +2.9 -100.02439479 +3.0 -100.02407281 +3.5 -100.02340727 +4.0 -100.02327082 +4.5 -100.02324369 +5.0 -100.02323896 +5.5 -100.02323804 +6.0 -100.02323775 diff --git a/HF_cc-pvdz/pes_ooCISD_1.dat b/HF_cc-pvdz/pes_ooCISD_1.dat new file mode 100644 index 0000000..2cd6dae --- /dev/null +++ b/HF_cc-pvdz/pes_ooCISD_1.dat @@ -0,0 +1,43 @@ +0.5 -99.50835363 +0.55 -99.76274272 +0.6 -99.93374294 +0.65 -100.04786693 +0.7 -100.12276769 +0.75 -100.17037108 +0.8 -100.19886255 +0.85 -100.21394554 +0.9 -100.21963984 +0.95 -100.21879653 +1.0 -100.21344494 +1.05 -100.20503383 +1.1 -100.19460302 +1.15 -100.18290477 +1.2 -100.17048803 +1.25 -100.15775543 +1.3 -100.14500250 +1.35 -100.13244341 +1.4 -100.12023117 +1.45 -100.10847083 +1.5 -100.09723219 +1.6 -100.07647037 +1.7 -100.05808519 +1.8 -100.04204871 +1.9 -100.02824438 +2.0 -100.01650058 +2.1 -100.00660781 +2.2 -99.99833691 +2.3 -99.99145737 +2.4 -99.98575272 +2.5 -99.98103025 +2.6 -99.97712371 +2.7 -99.97389243 +2.8 -99.97121783 +2.9 -99.96900107 +3.0 -99.96716021 +3.5 -99.96160787 +4.0 -99.95919352 +4.5 -99.95806330 +5.0 -99.95749802 +5.5 -99.95717873 +6.0 -99.95696543 + diff --git a/HF_cc-pvdz/pes_ooCIo1.5.dat b/HF_cc-pvdz/pes_ooCIo1.5.dat new file mode 100644 index 0000000..f227c00 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1.5.dat @@ -0,0 +1,42 @@ +0.5 -99.44739282 +0.55 -99.70116827 +0.6 -99.87159672 +0.65 -99.98523851 +0.7 -100.05995025 +0.75 -100.10731467 +0.8 -100.13558799 +0.85 -100.15049217 +0.9 -100.15601530 +0.95 -100.15499654 +1.0 -100.14948221 +1.05 -100.14091301 +1.1 -100.13034218 +1.15 -100.11852203 +1.2 -100.10602158 +1.25 -100.09321493 +1.3 -100.08070439 +1.35 -100.06778567 +1.4 -100.05568481 +1.45 -100.04405560 +1.5 -100.03327147 +1.6 -100.01307677 +1.7 -99.99553929 +1.8 -99.98071231 +1.9 -99.96844424 +2.0 -99.95870974 +2.1 -99.95092932 +2.2 -99.94421994 +2.3 -99.93926061 +2.4 -99.93535505 +2.5 -99.93218038 +2.6 -99.92962007 +2.7 -99.92754815 +2.8 -99.92587206 +2.9 -99.92450601 +3.0 -99.92339025 +3.5 -99.92014097 +4.0 -99.91882941 +4.5 -99.91823063 +5.0 -99.91794952 +5.5 -99.91780203 +6.0 -99.91770872 diff --git a/HF_cc-pvdz/pes_ooCIo1.5_1.dat b/HF_cc-pvdz/pes_ooCIo1.5_1.dat new file mode 100644 index 0000000..17f3cda --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1.5_1.dat @@ -0,0 +1,41 @@ +0.5 -99.44737023 +0.55 -99.70106360 +0.6 -99.87154103 +0.65 -99.98506754 +0.7 -100.05987253 +0.75 -100.10684732 +0.8 -100.13559489 +0.9 -100.15601069 +0.95 -100.15499426 +1.0 -100.14945356 +1.05 -100.14081230 +1.1 -100.13032310 +1.15 -100.11848567 +1.2 -100.10601937 +1.25 -100.09316238 +1.3 -100.08018323 +1.35 -100.06731279 +1.4 -100.05568216 +1.45 -100.04400774 +1.5 -100.03297719 +1.6 -100.01307647 +1.7 -99.99545171 +1.8 -99.98071141 +1.9 -99.96841102 +2.0 -99.95870077 +2.1 -99.95093115 +2.2 -99.94421733 +2.3 -99.93930128 +2.4 -99.93535408 +2.5 -99.93217800 +2.6 -99.92961851 +2.7 -99.92754714 +2.8 -99.92586705 +2.9 -99.92450367 +3.0 -99.92338662 +3.5 -99.92013782 +4.0 -99.91882354 +4.5 -99.91822523 +5.0 -99.91793979 +5.5 -99.91779287 +6.0 -99.91769989 diff --git a/HF_cc-pvdz/pes_ooCIo1.dat b/HF_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..9b0186e --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,42 @@ +0.5 -99.43105850 +0.55 -99.68445284 +0.6 -99.85443713 +0.65 -99.96792669 +0.7 -100.04200753 +0.75 -100.08897991 +0.8 -100.11681763 +0.85 -100.13127011 +0.9 -100.13645434 +0.95 -100.13531419 +1.0 -100.12927226 +1.05 -100.12096910 +1.1 -100.11033418 +1.15 -100.09848764 +1.2 -100.08597606 +1.25 -100.07313195 +1.3 -100.06032283 +1.35 -100.04764606 +1.4 -100.03530294 +1.45 -100.02339811 +1.5 -100.01201246 +1.6 -99.99095118 +1.7 -99.97237362 +1.8 -99.95640522 +1.9 -99.94308786 +2.0 -99.93230967 +2.1 -99.92460112 +2.2 -99.91941165 +2.3 -99.91529115 +2.4 -99.91211009 +2.5 -99.90964336 +2.6 -99.90771533 +2.7 -99.90620181 +2.8 -99.90500839 +2.9 -99.90406276 +3.0 -99.90330957 +3.5 -99.90123320 +4.0 -99.90043759 +4.5 -99.90010142 +5.0 -99.89995180 +5.5 -99.89987753 +6.0 -99.89983258 diff --git a/HF_cc-pvdz/pes_ooCIo1_1.dat b/HF_cc-pvdz/pes_ooCIo1_1.dat new file mode 100644 index 0000000..921b724 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1_1.dat @@ -0,0 +1,28 @@ +0.5 -99.43105631 +0.55 -99.68444449 +0.6 -99.85353106 +0.65 -99.96675244 +0.7 -100.04201186 +0.75 -100.08887311 +0.8 -100.11667334 +0.85 -100.13099006 +0.9 -100.13622544 +0.95 -100.13497932 +1.0 -100.12927030 +1.05 -100.12054366 +1.1 -100.10984366 +1.15 -100.09631241 +1.2 -100.08373255 +1.25 -100.07083813 +1.3 -100.06031616 +1.35 -100.08142409 +1.4 -100.03529885 +1.45 -100.02339571 +1.5 -100.01200460 +1.6 -99.99093936 +1.7 -99.97235652 +1.8 -99.95638162 +1.9 -99.94305617 +2.0 -99.93230710 +2.1 -99.92282840 +2.2 -99.91938380 diff --git a/HF_cc-pvdz/pes_ooCIo1_2.dat b/HF_cc-pvdz/pes_ooCIo1_2.dat new file mode 100644 index 0000000..2f220e2 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1_2.dat @@ -0,0 +1,26 @@ +0.5 -99.43098414 +0.55 -99.68432760 +0.6 -99.85443713 +0.65 -99.96792669 +0.7 -100.04209469 +0.75 -100.08873114 +0.8 -100.11667453 +0.85 -100.13127011 +0.9 -100.13645434 +0.95 -100.13531419 +1.0 -100.12878617 +1.05 -100.12096910 +1.1 -100.11033418 +1.15 -100.09848764 +1.2 -100.08597606 +1.25 -100.07313195 +1.3 -100.06028075 +1.35 -100.04763915 +1.4 -100.03402436 +1.45 -100.02340016 +1.5 -100.01201246 +1.6 -99.99095118 +1.7 -99.97237362 +1.8 -99.95640522 +1.9 -99.94308786 +2.0 -99.93225545 diff --git a/HF_cc-pvdz/pes_ooCIo1_3.dat b/HF_cc-pvdz/pes_ooCIo1_3.dat new file mode 100644 index 0000000..2e69de7 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo1_3.dat @@ -0,0 +1,42 @@ +0.5 -99.43105850 +0.55 -99.68445284 +0.6 -99.85353183 +0.65 -99.96674838 +0.7 -100.04200753 +0.75 -100.08897991 +0.8 -100.11681763 +0.85 -100.13099251 +0.9 -100.13461571 +0.95 -100.13498077 +1.0 -100.12927226 +1.05 -100.12054869 +1.1 -100.10984911 +1.15 -100.09631400 +1.2 -100.08530454 +1.25 -100.07238323 +1.3 -100.06032283 +1.35 -100.04764606 +1.4 -100.03530294 +1.45 -100.02339811 +1.5 -100.01200475 +1.6 -99.99093955 +1.7 -99.97235688 +1.8 -99.95638192 +1.9 -99.94305691 +2.0 -99.93230967 +2.1 -99.92460112 +2.2 -99.91941165 +2.3 -99.91529115 +2.4 -99.91211009 +2.5 -99.90964336 +2.6 -99.90771533 +2.7 -99.90620181 +2.8 -99.90500839 +2.9 -99.90406276 +3.0 -99.90330957 +3.5 -99.90123320 +4.0 -99.90043759 +4.5 -99.90010142 +5.0 -99.89995180 +5.5 -99.89987753 +6.0 -99.89983258 diff --git a/HF_cc-pvdz/pes_ooCIo2.5.dat b/HF_cc-pvdz/pes_ooCIo2.5.dat new file mode 100644 index 0000000..4b724cc --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo2.5.dat @@ -0,0 +1,42 @@ +0.5 -99.51017843 +0.55 -99.76465388 +0.6 -99.93576075 +0.65 -100.04998747 +0.7 -100.12500986 +0.75 -100.17275569 +0.8 -100.20139117 +0.85 -100.21664723 +0.9 -100.22251575 +0.95 -100.22182235 +1.0 -100.21668778 +1.05 -100.20851969 +1.1 -100.19836982 +1.15 -100.18696689 +1.2 -100.17487748 +1.25 -100.16252119 +1.3 -100.15019021 +1.35 -100.13810008 +1.4 -100.12641587 +1.45 -100.11523691 +1.5 -100.10463445 +1.6 -100.08519963 +1.7 -100.07185966 +1.8 -100.05459680 +1.9 -100.04297212 +2.0 -100.03829215 +2.1 -100.03209468 +2.2 -100.02693959 +2.3 -100.02305832 +2.4 -100.01516894 +2.5 -100.01418225 +2.6 -100.01634246 +2.7 -100.01511384 +2.8 -100.01329289 +2.9 -100.01347868 +3.0 -100.01293889 +3.5 -100.01158797 +4.0 -100.01114884 +4.5 -100.01098878 +5.0 -100.01092750 +5.5 -100.01090167 +6.0 -100.01088670 diff --git a/HF_cc-pvdz/pes_ooCIo2.dat b/HF_cc-pvdz/pes_ooCIo2.dat new file mode 100644 index 0000000..c37fb48 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo2.dat @@ -0,0 +1,42 @@ +0.5 -99.50943191 +0.55 -99.76389433 +0.6 -99.93495776 +0.65 -100.04914943 +0.7 -100.12412631 +0.75 -100.17181508 +0.8 -100.20040119 +0.85 -100.21558875 +0.9 -100.22139717 +0.95 -100.22067747 +1.0 -100.21546230 +1.05 -100.20719774 +1.1 -100.19692502 +1.15 -100.18539739 +1.2 -100.17316499 +1.25 -100.16063376 +1.3 -100.14810100 +1.35 -100.13578471 +1.4 -100.12437479 +1.45 -100.11282453 +1.5 -100.10156295 +1.6 -100.08163129 +1.7 -100.06375822 +1.8 -100.05024702 +1.9 -100.03791617 +2.0 -100.02785802 +2.1 -100.01979127 +2.2 -100.01341065 +2.3 -100.00841831 +2.4 -100.00453219 +2.5 -100.00150759 +2.6 -99.99915076 +2.7 -99.99730861 +2.8 -99.99586615 +2.9 -99.99473049 +3.0 -99.99383088 +3.5 -99.99139208 +4.0 -99.99048769 +4.5 -99.99011202 +5.0 -99.98994455 +5.5 -99.98986411 +6.0 -99.98982034 diff --git a/HF_cc-pvdz/pes_rhf.dat b/HF_cc-pvdz/pes_rhf.dat index 6a93dbf..007ecee 100644 --- a/HF_cc-pvdz/pes_rhf.dat +++ b/HF_cc-pvdz/pes_rhf.dat @@ -52,4 +52,3 @@ 11.0 -99.5440217122 11.5 -99.5428871540 12.0 -99.5418479899 - diff --git a/LiH_cc-pvdz/pes_CISD.dat b/LiH_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..9498757 --- /dev/null +++ b/LiH_cc-pvdz/pes_CISD.dat @@ -0,0 +1,89 @@ +0.7 -7.65315771 +0.75 -7.72115671 +0.8 -7.77760216 +0.85 -7.82437794 +0.9 -7.86302833 +0.95 -7.89483292 +1.0 -7.92086246 +1.05 -7.94202470 +1.1 -7.95910305 +1.15 -7.97278503 +1.2 -7.98367486 +1.25 -7.99229015 +1.3 -7.99905326 +1.35 -8.00429213 +1.4 -8.00825577 +1.45 -8.01113690 +1.5 -8.01309168 +1.55 -8.01425218 +1.6 -8.01473289 +1.65 -8.01463384 +1.7 -8.01404255 +1.75 -8.01303544 +1.8 -8.01167912 +1.85 -8.01003161 +1.9 -8.00814338 +1.95 -8.00605834 +2.0 -8.00381469 +2.05 -8.00144566 +2.1 -7.99898015 +2.15 -7.99644333 +2.2 -7.99385713 +2.25 -7.99124066 +2.3 -7.98861057 +2.35 -7.98598144 +2.4 -7.98336601 +2.45 -7.98077543 +2.5 -7.97821949 +2.55 -7.97570678 +2.6 -7.97324487 +2.65 -7.97084040 +2.7 -7.96849926 +2.75 -7.96622658 +2.8 -7.96402689 +2.85 -7.96190412 +2.9 -7.95986165 +2.95 -7.95790236 +3.0 -7.95602860 +3.1 -7.95254449 +3.2 -7.94941781 +3.3 -7.94664839 +3.4 -7.94422735 +3.5 -7.94213758 +3.6 -7.94035492 +3.7 -7.93885029 +3.8 -7.93759174 +3.9 -7.93654690 +4.0 -7.93568460 +4.1 -7.93497620 +4.2 -7.93439615 +4.3 -7.93392236 +4.4 -7.93353598 +4.5 -7.93322120 +4.6 -7.93296491 +4.7 -7.93275626 +4.8 -7.93258640 +4.9 -7.93244807 +5.0 -7.93233539 +5.1 -7.93224354 +5.2 -7.93216864 +5.3 -7.93210754 +5.4 -7.93205763 +5.5 -7.93201685 +5.6 -7.93198351 +5.7 -7.93195621 +5.8 -7.93193383 +5.9 -7.93191546 +6.0 -7.93190036 +6.5 -7.93185628 +7.0 -7.93183850 +7.5 -7.93183069 +8.0 -7.93182699 +8.5 -7.93182512 +9.0 -7.93182411 +9.5 -7.93182353 +10.0 -7.93182315 +10.5 -7.93182287 +11.0 -7.93182264 +11.5 -7.93182245 +12.0 -7.93182228 diff --git a/LiH_cc-pvdz/pes_CISDT.dat b/LiH_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..e0cf94c --- /dev/null +++ b/LiH_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,89 @@ +0.7 -7.65328457 +0.75 -7.72126544 +0.8 -7.77769595 +0.85 -7.82445902 +0.9 -7.86309843 +0.95 -7.89489340 +1.0 -7.92091443 +1.05 -7.94206909 +1.1 -7.95914069 +1.15 -7.97281669 +1.2 -7.98370133 +1.25 -7.99231226 +1.3 -7.99907185 +1.35 -8.00430805 +1.4 -8.00826975 +1.45 -8.01114953 +1.5 -8.01310340 +1.55 -8.01426332 +1.6 -8.01474364 +1.65 -8.01464435 +1.7 -8.01405292 +1.75 -8.01304574 +1.8 -8.01168941 +1.85 -8.01004192 +1.9 -8.00815375 +1.95 -8.00606881 +2.0 -8.00382528 +2.05 -8.00145641 +2.1 -7.99899108 +2.15 -7.99645449 +2.2 -7.99386854 +2.25 -7.99125236 +2.3 -7.98862261 +2.35 -7.98599386 +2.4 -7.98337885 +2.45 -7.98078874 +2.5 -7.97823332 +2.55 -7.97572118 +2.6 -7.97325991 +2.65 -7.97085614 +2.7 -7.96851576 +2.75 -7.96624392 +2.8 -7.96404514 +2.85 -7.96192336 +2.9 -7.95988197 +2.95 -7.95792383 +3.0 -7.95605130 +3.1 -7.95256991 +3.2 -7.94944625 +3.3 -7.94668009 +3.4 -7.94426249 +3.5 -7.94217622 +3.6 -7.94039705 +3.7 -7.93889576 +3.8 -7.93764037 +3.9 -7.93659843 +4.0 -7.93573875 +4.1 -7.93503268 +4.2 -7.93445469 +4.3 -7.93398269 +4.4 -7.93359786 +4.5 -7.93328440 +4.6 -7.93302922 +4.7 -7.93282153 +4.8 -7.93265246 +4.9 -7.93251481 +5.0 -7.93240268 +5.1 -7.93231129 +5.2 -7.93223678 +5.3 -7.93217597 +5.4 -7.93212632 +5.5 -7.93208574 +5.6 -7.93205254 +5.7 -7.93202536 +5.8 -7.93200308 +5.9 -7.93198478 +6.0 -7.93196974 +6.5 -7.93192575 +7.0 -7.93190797 +7.5 -7.93190019 +8.0 -7.93189655 +8.5 -7.93189478 +9.0 -7.93189389 +9.5 -7.93189342 +10.0 -7.93189315 +10.5 -7.93189297 +11.0 -7.93189284 +11.5 -7.93189274 +12.0 -7.93189265 diff --git a/LiH_cc-pvdz/pes_CISDTQ.dat b/LiH_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..e7c3baf --- /dev/null +++ b/LiH_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,89 @@ +0.7 -7.65350356 +0.75 -7.72146640 +0.8 -7.77788238 +0.85 -7.82463256 +0.9 -7.86325930 +0.95 -7.89504074 +1.0 -7.92104657 +1.05 -7.94218402 +1.1 -7.95923672 +1.15 -7.97289318 +1.2 -7.98375921 +1.25 -7.99235399 +1.3 -7.99910085 +1.35 -8.00432783 +1.4 -8.00828333 +1.45 -8.01115915 +1.5 -8.01311056 +1.55 -8.01426896 +1.6 -8.01474836 +1.65 -8.01464851 +1.7 -8.01405674 +1.75 -8.01304935 +1.8 -8.01169291 +1.85 -8.01004537 +1.9 -8.00815718 +1.95 -8.00607225 +2.0 -8.00382876 +2.05 -8.00145992 +2.1 -7.99899466 +2.15 -7.99645814 +2.2 -7.99387227 +2.25 -7.99125618 +2.3 -7.98862654 +2.35 -7.98599791 +2.4 -7.98338303 +2.45 -7.98079306 +2.5 -7.97823780 +2.55 -7.97572584 +2.6 -7.97326475 +2.65 -7.97086119 +2.7 -7.96852102 +2.75 -7.96624942 +2.8 -7.96405089 +2.85 -7.96192938 +2.9 -7.95988827 +2.95 -7.95793043 +3.0 -7.95605822 +3.1 -7.95257752 +3.2 -7.94945459 +3.3 -7.94668923 +3.4 -7.94427246 +3.5 -7.94218703 +3.6 -7.94040870 +3.7 -7.93890823 +3.8 -7.93765363 +3.9 -7.93661245 +4.0 -7.93575349 +4.1 -7.93504807 +4.2 -7.93447071 +4.3 -7.93399928 +4.4 -7.93361497 +4.5 -7.93330200 +4.6 -7.93304726 +4.7 -7.93283997 +4.8 -7.93267127 +4.9 -7.93253395 +5.0 -7.93242212 +5.1 -7.93233102 +5.2 -7.93225675 +5.3 -7.93219617 +5.4 -7.93214673 +5.5 -7.93210634 +5.6 -7.93207332 +5.7 -7.93204630 +5.8 -7.93202416 +5.9 -7.93200600 +6.0 -7.93199108 +6.5 -7.93194757 +7.0 -7.93193013 +7.5 -7.93192259 +8.0 -7.93191913 +8.5 -7.93191751 +9.0 -7.93191674 +9.5 -7.93191638 +10.0 -7.93191620 +10.5 -7.93191611 +11.0 -7.93191606 +11.5 -7.93191602 +12.0 -7.93191600 diff --git a/N2_cc-pvdz/pes_CISD.dat b/N2_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..a284a0f --- /dev/null +++ b/N2_cc-pvdz/pes_CISD.dat @@ -0,0 +1,39 @@ +0.7 -107.83226968 +0.75 -108.30715324 +0.8 -108.64352533 +0.85 -108.87768101 +0.9 -109.03626419 +0.95 -109.13902251 +1.0 -109.20071803 +1.05 -109.23243806 +1.1 -109.24251851 +1.15 -109.23720611 +1.2 -109.22116138 +1.3 -109.16981277 +1.4 -109.10661335 +1.5 -109.04122045 +1.6 -108.97846492 +1.7 -108.92047454 +1.8 -108.86797078 +1.9 -108.82100586 +2.0 -108.77932106 +2.1 -108.74249767 +2.2 -108.71004491 +2.3 -108.68145303 +2.4 -108.65623776 +2.5 -108.63396156 +2.6 -108.61423987 +2.7 -108.59674412 +2.8 -108.58119205 +2.9 -108.56734610 +3.0 -108.55500297 +3.1 -108.54398971 +3.2 -108.53415663 +3.3 -108.52537431 +3.4 -108.51753081 +3.5 -108.51052406 +3.6 -108.50426467 +3.7 -108.49867169 +3.8 -108.49367208 +3.9 -108.48919805 +4.0 -108.48518996 diff --git a/N2_cc-pvdz/pes_CISDT.dat b/N2_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..ea84990 --- /dev/null +++ b/N2_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,39 @@ +0.7 -107.83633817 +0.75 -108.31170570 +0.8 -108.64863118 +0.85 -108.88341428 +0.9 -109.04270288 +0.95 -109.14624756 +1.0 -109.20881075 +1.05 -109.24147947 +1.1 -109.25258465 +1.15 -109.24836794 +1.2 -109.23348174 +1.3 -109.18460016 +1.4 -109.12400793 +1.5 -109.06130619 +1.6 -109.00130948 +1.7 -108.94617772 +1.8 -108.89669255 +1.9 -108.85296111 +2.0 -108.81473097 +2.1 -108.78152381 +2.2 -108.75272358 +2.3 -108.72767684 +2.4 -108.70577875 +2.5 -108.68651438 +2.6 -108.66946860 +2.7 -108.65431443 +2.8 -108.64079222 +2.9 -108.62869519 +3.0 -108.61785432 +3.1 -108.60813021 +3.2 -108.59940433 +3.3 -108.59157582 +3.4 -108.58455565 +3.5 -108.57826418 +3.6 -108.57262915 +3.7 -108.56758421 +3.8 -108.56302946 +3.9 -108.55902435 +4.0 -108.55539994 diff --git a/N2_cc-pvdz/pes_CISDTQ.dat b/N2_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..ca942f8 --- /dev/null +++ b/N2_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,39 @@ +0.7 -107.84543745 +0.75 -108.32192213 +0.8 -108.66009137 +0.85 -108.89625670 +0.9 -109.05708358 +0.95 -109.16234425 +1.0 -109.22682518 +1.05 -109.26163944 +1.1 -109.27514407 +1.15 -109.27360570 +1.2 -109.26169963 +1.3 -109.21976005 +1.4 -109.16751282 +1.5 -109.11464462 +1.6 -109.06606260 +1.7 -109.02403654 +1.8 -108.98937603 +1.9 -108.96192899 +2.0 -108.94080558 +2.1 -108.92471349 +2.2 -108.91236384 +2.3 -108.90271164 +2.4 -108.89500345 +2.5 -108.88872473 +2.6 -108.88352915 +2.7 -108.87918480 +2.8 -108.87552491 +2.9 -108.87242753 +3.0 -108.86979790 +3.1 -108.86755912 +3.2 -108.86564742 +3.3 -108.86401043 +3.4 -108.86260698 +3.5 -108.86139864 +3.6 -108.86035645 +3.7 -108.85945657 +3.8 -108.85867982 +3.9 -108.85800698 +4.0 -108.85742509 diff --git a/N2_cc-pvdz/pes_CISDTQQ.dat b/N2_cc-pvdz/pes_CISDTQQ.dat new file mode 100644 index 0000000..9860f41 --- /dev/null +++ b/N2_cc-pvdz/pes_CISDTQQ.dat @@ -0,0 +1,39 @@ +0.7 -107.84569932 +0.75 -108.32223600 +0.8 -108.66047387 +0.85 -108.89672678 +0.9 -109.05766212 +0.95 -109.16306302 +1.0 -109.22772127 +1.05 -109.26275567 +1.1 -109.27651720 +1.15 -109.27532387 +1.2 -109.26382433 +1.3 -109.22292704 +1.4 -109.17210166 +1.5 -109.12103135 +1.6 -109.07457995 +1.7 -109.03498417 +1.8 -109.00299758 +1.9 -108.97853307 +2.0 -108.96063461 +2.1 -108.94794880 +2.2 -108.93899029 +2.3 -108.93251392 +2.4 -108.92770547 +2.5 -108.92397728 +2.6 -108.92098065 +2.7 -108.91852307 +2.8 -108.91648213 +2.9 -108.91475566 +3.0 -108.91327009 +3.1 -108.91201146 +3.2 -108.91093459 +3.3 -108.90998384 +3.4 -108.90915773 +3.5 -108.90845334 +3.6 -108.90783123 +3.7 -108.90730277 +3.8 -108.90683590 +3.9 -108.90648108 +4.0 -108.90611148 diff --git a/N2_cc-pvdz/pes_ooCISD.dat b/N2_cc-pvdz/pes_ooCISD.dat index 4a4b736..230167f 100644 --- a/N2_cc-pvdz/pes_ooCISD.dat +++ b/N2_cc-pvdz/pes_ooCISD.dat @@ -37,4 +37,3 @@ 3.8 -108.494525945383 3.9 -108.490076736653 4.0 -108.486093329914 - diff --git a/N2_cc-pvdz/pes_ooCIo1.dat b/N2_cc-pvdz/pes_ooCIo1.dat index 4ad6ae3..aabf934 100644 --- a/N2_cc-pvdz/pes_ooCIo1.dat +++ b/N2_cc-pvdz/pes_ooCIo1.dat @@ -37,4 +37,3 @@ 3.8 -108.359262494770 3.9 -108.544565558267 4.0 -108.544057038689 - diff --git a/N2_cc-pvdz/pes_ooCIo2.dat b/N2_cc-pvdz/pes_ooCIo2.dat index 5a2b413..7e850c8 100644 --- a/N2_cc-pvdz/pes_ooCIo2.dat +++ b/N2_cc-pvdz/pes_ooCIo2.dat @@ -37,4 +37,3 @@ 3.8 -108.657100189333 3.9 -108.654931753971 4.0 -108.653022189088 - diff --git a/ethylene_cc-pvdz/pes_CISD.dat b/ethylene_cc-pvdz/pes_CISD.dat new file mode 100644 index 0000000..7dc6bab --- /dev/null +++ b/ethylene_cc-pvdz/pes_CISD.dat @@ -0,0 +1,55 @@ +1.5 -77.18861967 +1.6 -77.51040215 +1.7 -77.75150145 +1.8 -77.93068981 +1.9 -78.06231655 +2.0 -78.15733687 +2.1 -78.22417160 +2.2 -78.26932137 +2.3 -78.29782679 +2.4 -78.31360677 +2.5 -78.31971105 +2.52053 -78.31999327 +2.6 -78.31851235 +2.7 -78.31185652 +2.8 -78.30117860 +2.9 -78.28759534 +3.0 -78.27197700 +3.1 -78.25500066 +3.2 -78.23719404 +3.3 -78.21896429 +3.4 -78.20062257 +3.5 -78.18240559 +3.6 -78.16448873 +3.7 -78.14699780 +3.8 -78.13002399 +3.9 -78.11362724 +4.0 -78.09784671 +4.2 -78.06821302 +4.4 -78.04117624 +4.6 -78.01667314 +4.8 -77.99457460 +5.0 -77.97471453 +5.2 -77.95691207 +5.4 -77.94098561 +5.6 -77.92675801 +5.8 -77.91406443 +6.0 -77.90274855 +6.2 -77.89267052 +6.4 -77.88369991 +6.6 -77.87572110 +6.8 -77.86862765 +7.0 -77.86232419 +7.2 -77.85672604 +7.4 -77.85175804 +7.6 -77.84734967 +7.8 -77.84344177 +8.0 -77.83997644 +9.0 -77.82772470 +10.0 -77.82087265 +11.0 -77.81676004 +12.0 -77.81399750 +13.0 -77.81192936 +14.0 -77.81026571 +15.0 -77.80887699 +16.0 -77.80769709 diff --git a/ethylene_cc-pvdz/pes_CISDT.dat b/ethylene_cc-pvdz/pes_CISDT.dat new file mode 100644 index 0000000..83c0795 --- /dev/null +++ b/ethylene_cc-pvdz/pes_CISDT.dat @@ -0,0 +1,55 @@ +1.5 -77.19463816 +1.6 -77.51643601 +1.7 -77.75760322 +1.8 -77.93690429 +1.9 -78.06868461 +2.0 -78.16389757 +2.1 -78.23096319 +2.2 -78.27638243 +2.3 -78.30519622 +2.4 -78.32132377 +2.5 -78.32781502 +2.52053 -78.32818162 +2.6 -78.32704259 +2.7 -78.32085153 +2.8 -78.31067536 +2.9 -78.29762959 +3.0 -78.28258140 +3.1 -78.26620551 +3.2 -78.24902539 +3.3 -78.23144508 +3.4 -78.21377146 +3.5 -78.19623668 +3.6 -78.17901178 +3.7 -78.16221979 +3.8 -78.14594609 +3.9 -78.13024920 +4.0 -78.11516515 +4.2 -78.08690508 +4.4 -78.06120910 +4.6 -78.03801317 +4.8 -78.01719479 +5.0 -77.99860089 +5.2 -77.98206583 +5.4 -77.96742333 +5.6 -77.95451039 +5.8 -77.94317163 +6.0 -77.93325933 +6.2 -77.92463429 +6.4 -77.91716466 +6.6 -77.91072828 +6.8 -77.90521000 +7.0 -77.90050386 +7.2 -77.89651090 +7.4 -77.89314010 +7.6 -77.89030790 +7.8 -77.88793645 +8.0 -77.88595592 +9.0 -77.87998980 +10.0 -77.87741518 +11.0 -77.87614125 +12.0 -77.87539217 +13.0 -77.87487574 +14.0 -77.87448153 +15.0 -77.87416244 +16.0 -77.87389776 diff --git a/ethylene_cc-pvdz/pes_CISDTQ.dat b/ethylene_cc-pvdz/pes_CISDTQ.dat new file mode 100644 index 0000000..c2fb7de --- /dev/null +++ b/ethylene_cc-pvdz/pes_CISDTQ.dat @@ -0,0 +1,55 @@ +1.5 -77.21347871 +1.6 -77.53538564 +1.7 -77.77701276 +1.8 -77.95682743 +1.9 -78.08926936 +2.0 -78.18496921 +2.1 -78.25267950 +2.2 -78.29897280 +2.3 -78.32837713 +2.4 -78.34544296 +2.5 -78.35290500 +2.52053 -78.35364039 +2.6 -78.35342926 +2.7 -78.34818362 +2.8 -78.33948072 +2.9 -78.32775654 +3.0 -78.31427534 +3.1 -78.29958705 +3.2 -78.28389860 +3.3 -78.26844151 +3.4 -78.25256298 +3.5 -78.23704612 +3.6 -78.22185826 +3.7 -78.20748679 +3.8 -78.19360471 +3.9 -78.18043271 +4.0 -78.16774309 +4.2 -78.14490374 +4.4 -78.12502597 +4.6 -78.10838682 +4.8 -78.09398740 +5.0 -78.08247179 +5.2 -78.07301201 +5.4 -78.06536101 +5.6 -78.05935532 +5.8 -78.05442925 +6.0 -78.05057403 +6.2 -78.04749679 +6.4 -78.04529520 +6.6 -78.04304600 +6.8 -78.04173980 +7.0 -78.04026316 +7.2 -78.03935670 +7.4 -78.03837374 +7.6 -78.03775215 +7.8 -78.03717966 +8.0 -78.03668270 +9.0 -78.03526968 +10.0 -78.03455907 +11.0 -78.03414442 +12.0 -78.03402749 +13.0 -78.03397038 +14.0 -78.03382175 +15.0 -78.03381988 +16.0 -78.03367418 diff --git a/ethylene_cc-pvdz/pes_CIo1.5.dat b/ethylene_cc-pvdz/pes_CIo1.5.dat index d9d31a6..4c099b3 100644 --- a/ethylene_cc-pvdz/pes_CIo1.5.dat +++ b/ethylene_cc-pvdz/pes_CIo1.5.dat @@ -53,4 +53,3 @@ 14.0 -77.75425362 15.0 -77.75437786 16.0 -77.75446164 - diff --git a/ethylene_cc-pvdz/pes_CIo1.dat b/ethylene_cc-pvdz/pes_CIo1.dat index a50f394..2471f89 100644 --- a/ethylene_cc-pvdz/pes_CIo1.dat +++ b/ethylene_cc-pvdz/pes_CIo1.dat @@ -53,4 +53,3 @@ 14.0 -77.74526357 15.0 -77.74541095 16.0 -77.74551404 - diff --git a/ethylene_cc-pvdz/pes_CIo2.dat b/ethylene_cc-pvdz/pes_CIo2.dat index 1ab106c..35753b0 100644 --- a/ethylene_cc-pvdz/pes_CIo2.dat +++ b/ethylene_cc-pvdz/pes_CIo2.dat @@ -53,4 +53,3 @@ 14.0 -77.88716279 15.0 -77.88680434 16.0 -77.88650041 - diff --git a/ethylene_cc-pvdz/pes_CIo3.5.dat b/ethylene_cc-pvdz/pes_CIo3.5.dat index b97507d..86d8f81 100644 --- a/ethylene_cc-pvdz/pes_CIo3.5.dat +++ b/ethylene_cc-pvdz/pes_CIo3.5.dat @@ -12,5 +12,44 @@ 2.52053 -78.34661360 2.6 -78.34622454 2.7 -78.34110741 -2.8 -78.33228576 - +2.8 -78.33211352 +2.9 -78.32039404 +3.0 -78.30681234 +3.1 -78.29191347 +3.2 -78.27659725 +3.3 -78.26087939 +3.4 -78.24518079 +3.5 -78.22979192 +3.6 -78.21483423 +3.7 -78.20054835 +3.8 -78.18686466 +3.9 -78.17382665 +4.0 -78.16163923 +4.2 -78.13940705 +4.4 -78.12017432 +4.6 -78.10372147 +4.8 -78.08995243 +5.0 -78.07855789 +5.2 -78.06925331 +5.4 -78.06165290 +5.6 -78.05560943 +5.8 -78.05077004 +6.0 -78.04693399 +6.2 -78.04385232 +6.4 -78.04149411 +6.6 -78.03952002 +6.8 -78.03802407 +7.0 -78.03679027 +7.2 -78.03584408 +7.4 -78.03502928 +7.6 -78.03436022 +7.8 -78.03381367 +8.0 -78.03338063 +9.0 -78.03208077 +10.0 -78.03153948 +11.0 -78.03126347 +12.0 -78.03115375 +13.0 -78.03107121 +14.0 -78.03103797 +15.0 -78.03096305 +16.0 -78.03095243 diff --git a/ethylene_cc-pvdz/pes_CIo4.dat b/ethylene_cc-pvdz/pes_CIo4.dat new file mode 100644 index 0000000..e91b509 --- /dev/null +++ b/ethylene_cc-pvdz/pes_CIo4.dat @@ -0,0 +1,55 @@ +1.5 -77.21370849 +1.6 -77.53594824 +1.7 -77.77774497 +1.8 -77.95747575 +1.9 -78.08945012 +2.0 -78.18559776 +2.1 -78.25329270 +2.2 -78.29942812 +2.3 -78.32931023 +2.4 -78.34660469 +2.5 -78.35551662 +2.52053 -78.35429288 +2.6 -78.35440871 +2.7 -78.34946476 +2.8 -78.34073092 +2.9 -78.32914766 +3.0 -78.31601415 +3.1 -78.30131450 +3.2 -78.28592633 +3.3 -78.27044186 +3.4 -78.25508990 +3.5 -78.24002091 +3.6 -78.22529005 +3.7 -78.21156969 +3.8 -78.19752473 +3.9 -78.18510106 +4.0 -78.17314054 +4.2 -78.15139843 +4.4 -78.13309047 +4.6 -78.11799393 +4.8 -78.10577568 +5.0 -78.09595953 +5.2 -78.08829736 +5.4 -78.08262305 +5.6 -78.07805739 +5.8 -78.07476631 +6.0 -78.07252945 +6.2 -78.07046040 +6.4 -78.06921123 +6.6 -78.06810776 +6.8 -78.06717854 +7.0 -78.06664111 +7.2 -78.06614743 +7.4 -78.06604181 +7.6 -78.06562548 +7.8 -78.06548665 +8.0 -78.06523149 +9.0 -78.06489421 +10.0 -78.06472892 +11.0 -78.06471710 +12.0 -78.06461823 +13.0 -78.06461055 +14.0 -78.06462064 +15.0 -78.06469136 +16.0 -78.06437544 diff --git a/ethylene_cc-pvdz/pes_fci.dat b/ethylene_cc-pvdz/pes_fci.dat index 2fba955..73b97c3 100644 --- a/ethylene_cc-pvdz/pes_fci.dat +++ b/ethylene_cc-pvdz/pes_fci.dat @@ -53,4 +53,3 @@ 14.0 -78.07675420 15.0 -78.07661068 16.0 -78.07685356 - diff --git a/ethylene_cc-pvdz/pes_ooCISD.dat b/ethylene_cc-pvdz/pes_ooCISD.dat new file mode 100644 index 0000000..24c0b88 --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCISD.dat @@ -0,0 +1,55 @@ +1.5 -77.18868737 +1.6 -77.51046183 +1.7 -77.75155664 +1.8 -77.93074373 +1.9 -78.06237232 +2.0 -78.15739753 +2.1 -78.22423990 +2.2 -78.26940028 +2.3 -78.29791913 +2.4 -78.31371530 +2.5 -78.31983857 +2.52053 -78.32012510 +2.6 -78.31866177 +2.7 -78.31203055 +2.8 -78.30137965 +2.9 -78.28782623 +3.0 -78.27223979 +3.1 -78.25529767 +3.2 -78.23752659 +3.3 -78.21933406 +3.4 -78.20103059 +3.5 -78.18285226 +3.6 -78.16497386 +3.7 -78.14752189 +3.8 -78.13058531 +3.9 -78.11422533 +4.0 -78.09848058 +4.2 -78.06891341 +4.4 -78.04193624 +4.6 -78.01748590 +4.8 -77.99543404 +5.0 -77.97561704 +5.2 -77.95785665 +5.4 -77.94197419 +5.6 -77.92779563 +5.8 -77.91515801 +6.0 -77.90390895 +6.2 -77.89390893 +6.4 -77.88502911 +6.6 -77.87715338 +6.8 -77.87017511 +7.0 -77.86399905 +7.2 -77.85853801 +7.4 -77.85371432 +7.6 -77.84945789 +7.8 -77.84570481 +8.0 -77.84239817 +9.0 -77.83092364 +10.0 -77.82474277 +11.0 -77.82116655 +12.0 -77.81883790 +13.0 -77.81713599 +14.0 -77.81579465 +15.0 -77.81469440 +16.0 -77.81377326 diff --git a/ethylene_cc-pvdz/pes_ooCIo1.5.dat b/ethylene_cc-pvdz/pes_ooCIo1.5.dat new file mode 100644 index 0000000..701e650 --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCIo1.5.dat @@ -0,0 +1,55 @@ +1.5 -77.09869100 +1.6 -77.42039414 +1.7 -77.66122473 +1.8 -77.84004582 +1.9 -77.97132185 +2.0 -78.06595816 +2.1 -78.13270634 +2.2 -78.17793477 +2.3 -78.20660387 +2.4 -78.22287900 +2.5 -78.22943553 +2.52053 -78.22989302 +2.6 -78.22885250 +2.7 -78.22282180 +2.8 -78.21282944 +2.9 -78.19987524 +3.0 -78.18498868 +3.1 -78.16875918 +3.2 -78.15167713 +3.3 -78.13425717 +3.4 -78.11675580 +3.5 -78.09933220 +3.6 -78.08227883 +3.7 -78.06562489 +3.8 -78.04956936 +3.9 -78.03406873 +4.0 -78.01922720 +4.2 -77.99146232 +4.4 -77.96612588 +4.6 -77.94323302 +4.8 -77.92350615 +5.0 -77.90416517 +5.2 -77.88845438 +5.4 -77.87353157 +5.6 -77.85932726 +5.8 -77.84808309 +6.0 -77.83727518 +6.2 -77.82759369 +6.4 -77.75618965 +6.6 -77.75774379 +6.8 -77.80126271 +7.0 -77.80233017 +7.2 -77.80322379 +7.4 -77.80397424 +7.6 -77.80460250 +7.8 -77.80513072 +8.0 -77.80557176 +9.0 -77.80696835 +10.0 -77.80770569 +11.0 -77.80817895 +12.0 -77.80849878 +13.0 -77.80871785 +14.0 -77.80887348 +15.0 -77.80898632 +16.0 -77.80906971 diff --git a/ethylene_cc-pvdz/pes_ooCIo1.dat b/ethylene_cc-pvdz/pes_ooCIo1.dat new file mode 100644 index 0000000..29eff77 --- /dev/null +++ b/ethylene_cc-pvdz/pes_ooCIo1.dat @@ -0,0 +1,55 @@ +1.5 -77.05676976 +1.6 -77.37823071 +1.7 -77.61879396 +1.8 -77.79734573 +1.9 -77.92826659 +2.0 -78.02255954 +2.1 -78.08945872 +2.2 -78.13435715 +2.3 -78.16260096 +2.4 -78.17810464 +2.5 -78.18392534 +2.52053 -78.18414912 +2.6 -78.18244290 +2.7 -78.17551159 +2.8 -78.16457834 +2.9 -78.15077447 +3.0 -78.13498654 +3.1 -78.11791140 +3.2 -78.10009680 +3.3 -78.08197254 +3.4 -78.06387116 +3.5 -78.04604931 +3.6 -78.02870481 +3.7 -78.01197465 +3.8 -77.99595445 +3.9 -77.98063119 +4.0 -77.96597895 +4.2 -77.93870277 +4.4 -77.91408933 +4.6 -77.89196774 +4.8 -77.87214552 +5.0 -77.85441400 +5.2 -77.83857904 +5.4 -77.82441934 +5.6 -77.81176880 +5.8 -77.80046652 +6.0 -77.79094669 +6.2 -77.79655486 +6.4 -77.79841705 +6.6 -77.79995914 +6.8 -77.80124044 +7.0 -77.80231536 +7.2 -77.80321349 +7.4 -77.80396587 +7.6 -77.80459673 +7.8 -77.80512543 +8.0 -77.80556918 +9.0 -77.80696915 +10.0 -77.80770809 +11.0 -77.80818183 +12.0 -77.80850176 +13.0 -77.80872114 +14.0 -77.80887694 +15.0 -77.80898936 +16.0 -77.80907263