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character(len=*),
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public, |
parameter
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gcp_help_text |
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"Usage: "//prog_name//" gcp [options] <input>"//nl//""//nl//"Takes an geometry input to calculate the geometric counter-poise correction."//nl//"Periodic calculations are performed automatically for periodic input formats."//nl//"Specify the level of theory to select the correct parameters."//nl//""//nl//"-i,--input <format> Hint for the format of the input file"//nl//"-l,--level <method>[/<basis>]"//nl//" Level of theory, basis set is inferred for 3c methods"//nl//" --nocpc Disable writing of dispersion energy to .CPC file"//nl//" --json [file] Dump results to JSON output (default: gcp.json)"//nl//" --grad [file] Request gradient evaluation,"//nl//" write results to file (default: gcp.txt),"//nl//" attempts to add to Turbomole gradient and gradlatt files"//nl//"-v,--verbose Show more, can be used multiple times"//nl//"-s,--silent Show less, use twice to supress all output"//nl//" --version Print program version and exit"//nl//" --help Show this help message"//nl//"" |
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character(len=*),
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public, |
parameter
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param_help_text |
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"Usage: "//prog_name//" param [options] <input> [method] [damping]"//nl//""//nl//"Takes a damping parameter data file and performs queries for damping"//nl//"parameters if a method is provided, if no damping function is provided"//nl//"the default damping functions as provided in the data file will be used."//nl//"The data file is provided in TOML format."//nl//""//nl//"Example:"//nl//""//nl//" [default]"//nl//" d3 = [""bj"", ""zero""]"//nl//""//nl//" [default.parameter]"//nl//" d3.bj = {s6=1.0, s9=0.0, alp=14.0, damping=""rational""}"//nl//" d3.zero = {s6=1.0, s9=0.0, rs8=1.0, alp=14.0, damping=""zero""}"//nl//" d3.bjm = {s6=1.0, s9=0.0, alp=14.0, damping=""rational""}"//nl//" d3.zerom = {s6=1.0, s9=0.0, rs8=1.0, alp=14.0, damping=""mzero""}"//nl//" d3.op = {s9=0.0, alp=14.0, damping=""optimizedpower""}"//nl//""//nl//" [parameter.bp]"//nl//" d3.bj = {a1=0.3946, s8=3.2822, a2=4.8516}"//nl//" d3.zero = {rs6=1.139, s8=1.683}"//nl//" d3.bjm = {a1=0.821850, s8=3.140281, a2=2.728151}"//nl//" d3.zerom = {rs6=1.233460, s8=1.945174, bet=0.000000}"//nl//""//nl//" [parameter.blyp]"//nl//" d3.bj = {a1=0.4298, s8=2.6996, a2=4.2359}"//nl//" d3.zero = {rs6=1.094, s8=1.682}"//nl//" d3.bjm = {a1=0.448486, s8=1.875007, a2=3.610679}"//nl//" d3.zerom = {rs6=1.279637, s8=1.841686, bet=0.014370}"//nl//" d3.op = {s6=1.0, s8=1.31867, a1=0.425, a2=3.50, bet=2.0}"//nl//""//nl//" [parameter.revpbe]"//nl//" d3.bj = {a1=0.5238, s8=2.3550, a2=3.5016}"//nl//" d3.zero = {rs6=0.923, s8=1.010}"//nl//" d3.op = {s6=1.0, s8=1.44765, a1=0.600, a2=2.50, bet=0.0}"//nl//"" |
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