增加最大循环步数 Gaussian 默认的最大循环步数为 64 (SCF=DM 或 SCF=QC 方法则为 512)，如果循环次数超 过这个数目则会汇报 convergence failure 。在一定的情况下，不收敛的原因仅仅是因为最大 循 环 步 数 不 够 。可 以 通 过 设 置 maxcyc 来 增 大 最 大 循 环 步 数 。更 多...
始终带上#P，否则都没法监控SCF收敛情况 看清楚板块再发贴，Gaussian不是第一性原理程序，不要发到第...
我在gaussian09D做NBO分析时，出现了这种错误 Convergence failure -- run terminated. Error termination...
NFock=128 Conv=0.17D-04 -V/T= 2.0514 Convergence failure -- run terminated.Error termin...
Convergence failure -- run terminated.Error termination via Lnk1e in d:\l502.exe at Thu Jun 27...
ConvergenceWe consider the optimization of a computer model where each simulation either fails or returns a valid output performance. We first propose a new joint Gaussian process model for classification of the inputs (computation failure or success) and for regression of the performance function. ...
Ten Brink (2001) describes the a priori information at the input and the extrinsic information at the output of the constituent decoders, when expressed as log-likelihood ratios (9.12), are modeled as Gaussian distribution such as (9.14). To be reasonable, this assumption, justified by observat...
of each layer is considered, that is either Xavier initialization (the entries of the Wl’s are sampled from a zero-mean Gaussian distribution) or near-identity initialization (each Wl=I+M with I the identity and M a matrix whose elements are sampled from a zero-mean Gaussian distribution)...
We consider the problem of sampling from a truncated multivariate Gaussian distribution on X , which admits the density π * ( x ) ∝ exp − ( x − μ ) T Σ − 1 ( x − μ ) 2 I ( x ∈ X ) , where the mean μ = 0 and covariance matrix Σ ∈ R d × d is...
For this reason, the bandwidth magnitude is the crucial issue for the effective estimation of the density: under the Gaussian kernel, the number of modes is a decreasing function of the bandwidth magnitude. Figure 4 is obtained following exactly this approach. In the first panel, the second ...