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Hello, I want to compute atom and bond density in a BoundBox. How I compute BoundBox volume and assign it to variable? I have found: getProperty boundBoxInfo with output boundBoxInfo.center {0.13364983 0.025449991 -0.023100138} boundBoxInfo.vector {2.06035 1.45675 2.2005} boundBoxInfo.corner1 {2.1939998 1.4822 2.1773999} boundBoxInfo.corner0 {-1.9267001 -1.4313 -2.2236001} and show BOUNDBOX with output: boundbox corners {-4.2960005 -7.088 -5.024} {4.3 7.088 5.0200005} # volume = 1223.9308 But I do not know how to extract information and assign it to variable, e.g. BoundBoxVolume. Can anybody help me with it? --
Yours sincerely Martin Slavík Katedra chemie FP TUL Fakulta přírodovědně-humanitní a pedagogická, Technická univerzita v Liberci pošta: Studentská 2, Liberec 1, 461 17, Česká republika tel.: +420 485 353 579 | +420 723 714 425 | e-mail: martin.slavik | www.kch.tul.cz Department of Chemistry Faculty of Science, Humanities and Education, Technical University of Liberec address: Studentská 2, 461 17 Liberec 1, Czech Republic phone: +420 485 353 579 | +420 723 714 425 | e-mail: martin.sla...@tul.cz | www.kch.tul.cz |
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