######################################################################### # # This is a library of molecularly optimised basis functions as described in the paper: # # Gaussian basis sets for accurate calculations on molecular systems # in gas and condensed phases # # Joost VandeVondele and Juerg Hutter # J. Chem. Phys. 127, 114105 (2007) # # URL: http://link.aip.org/link/?JCP/127/114105 # DOI: 10.1063/1.2770708 # ########################################### H DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q1 1 2 0 1 7 2 1 11.478000339908 0.024916243200 -0.012512421400 0.024510918200 3.700758562763 0.079825490000 -0.056449071100 0.058140794100 1.446884268432 0.128862675300 0.011242684700 0.444709498500 0.716814589696 0.379448894600 -0.418587548300 0.646207973100 0.247918564176 0.324552432600 0.590363216700 0.803385018200 0.066918004004 0.037148121400 0.438703133000 0.892971208700 0.021708243634 -0.001125195500 -0.059693171300 0.120101316500 C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4 1 2 0 2 7 2 2 1 6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800 2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800 1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200 0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000 0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000 0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100 0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900 O DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q6 1 2 0 2 7 2 2 1 12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400 5.108150287385 -0.129597923300 0.110885902200 0.120927648700 -0.120619770900 0.068186159300 2.048398039874 0.118175889400 -0.053732406400 0.251093670300 -0.213719464600 0.290576499200 0.832381575582 0.462964485000 -0.572670666200 0.352639910300 -0.473674858400 1.063344189500 0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200 0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400 0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600 Ti DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 1 2 0 3 6 3 2 2 1 7.884569925997 0.004750577412 -0.002690702837 0.075105591562 -0.108736525246 0.023185061556 0.052842407451 -0.038307431199 -0.002442658125 3.894698463070 0.499503858222 0.103956524568 0.048602853477 0.100912855636 -0.027189036213 0.195986532018 -0.076880250937 0.013119020987 1.513588828959 -0.664995883766 -0.256641947580 0.079732563787 0.527328996047 -0.230044390357 0.330343722079 -0.242486488988 -0.206817889885 0.596768079836 -0.726044574739 -0.451591547817 1.660896378972 0.468197803110 -0.126795185046 0.396808432313 -0.118369379707 -0.546596492823 0.222222125842 -0.029011079755 0.165167622946 -2.748651632733 0.077640626075 0.343517279356 0.347092399871 0.038099375809 -0.279145975103 0.077078461321 0.075171747143 0.993127316430 1.368227638651 -0.007523238420 0.946960702315 0.132320900948 1.046553050597 0.934394052863