pseudo=read opt=(calcfc,z-matrix,maxcyc=265)opt Pd for SDD, C N H Cl for 3-21G 但是总报错。我看别人用在没有赝式基组时用 geom=allcheck guess=read命令都可以算的。难道是由于我有赝式基组？？manson1998(站内联系TA)基组不同 波函数不同，不能用guess=read吧fatpig8832(站内联系TA...
按要求,使用两种方法计算分子结构,使用geom=allcheck关键词,但是在使用自定义基组是总是出错,求助 输入文件 %nprocshared=6 %mem=4000MB %chk=b2-t-1.chk # opt=tight bp86/gen guess=read geom=allcheck Title Card Required 0 3 C -0.00000200 0.27131700 -1.46951000 C 0.00000000 -0.99052200 -0.76267400 ...
当用geom=check命令时应该怎样用呢？之前试过直接在命令行加入geom=allcheck guess=read，结果总报错。
07 我一般把 xxx-1 复制到 xxx-2，然后再读取后者的波函数和二阶导。和oldchk应该是等价的，但old...
This option may be used for job types other than optimizations. It may also be combined withNGeom,CheckorAllCheckto retrieve and modify an internal coordinate definition from acheckpoint file. When used withCheck, orNGeom, two input sections will be read: the first contains the charge and mul...
README ggflags: Plot flags of the world in ggplot2 A flag geom for ggplot2. Uses circular SVG flags. Install Install from R-Universe: install.packages("ggflags", repos = c( "https://jimjam-slam.r-universe.dev", "https://cloud.r-project.org")) Use library(ggplot2) library(ggflags...
mingw-w64-libguess mingw-w64-libgusb mingw-w64-libgweather mingw-w64-libgxps mingw-w64-libhandy mingw-w64-libharu mingw-w64-libheif mingw-w64-libical mingw-w64-libiconv mingw-w64-libicsneo mingw-w64-libid3tag mingw-w64-libidl2 mingw-w64-libidn mingw-w64-libidn2 mingw-...
public static final int guessCoordinateDimension(Geometry g) { DimensionCoordFilter filter = new DimensionCoordFilter(); g.apply(filter); return filter.getDimension(); } 代码示例来源:origin: geotools/geotools /** * Looks up the geometry dimension by trying a number of heuristics. Returns 2 if...
%chk=b2-t-1.chk # opt=tight bp86/gen guess=read geom=allcheck Title Card Required 0 3 C ...